CID 16130594

(4r)-5-(2-carbamoyl-1-piperidyl)-4-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C59H61N15O12S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)N[C@H](CCC(=O)O)C(=O)N8CCCCC8C(=O)N)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C59H61N15O12S6/c1-26(2)42-58-73-45(38(92-58)21-86-5)51(83)62-20-40(76)70-46(47(79)28-11-7-6-8-12-28)57-69-36(25-90-57)55-66-33(22-88-55)44-29(53-67-34(23-87-53)50(82)65-32(19-39(75)61-4)56-72-43(27(3)91-56)52(84)71-42)14-15-30(63-44)54-68-35(24-89-54)49(81)64-31(16-17-41(77)78)59(85)74-18-10-9-13-37(74)48(60)80/h6-8,11-12,14-15,22-26,31-32,37,42,46-47,79H,9-10,13,16-21H2,1-5H3,(H2,60,80)(H,61,75)(H,62,83)(H,64,81)(H,65,82)(H,70,76)(H,71,84)(H,77,78)/t31-,32?,37?,42?,46?,47?/m1/s1
InChIKey
JBKCTBMKCGQREK-RBZCWTJCSA-N
Compound name
(4R)-5-(2-carbamoylpiperidin-1-yl)-4-[[2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1363.2948 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1364.3021 249.5
[M+Na]+ 1386.2840 265.2
[M-H]- 1362.2875 249.5
[M+NH4]+ 1381.3286 255.7
[M+K]+ 1402.2580 255.1
[M+H-H2O]+ 1346.2921 235.7
[M+HCOO]- 1408.2930 256.2
[M+CH3COO]- 1422.3087 258.2
[M+Na-2H]- 1384.2695 248.3
[M]+ 1363.2943 293.3
[M]- 1363.2953 293.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.