CID 16130618

Tert-butyl 3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[(pyrimidin-2-yldisulfanyl)methyl][?]yl]thiazole-4-carbonyl]amino]propanoate

Structural Information

Molecular Formula
C58H57N15O9S8
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CSSC4=NC=CC=N4)C(=O)NCC(=O)NC(C5=NC(=CS5)C6=NC(=CS6)C7=C(C=CC(=N7)C8=NC(=CS8)C(=O)NCCC(=O)OC(C)(C)C)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C58H57N15O9S8/c1-27(2)41-56-73-44(37(89-56)26-87-90-57-61-17-11-18-62-57)49(80)63-21-39(75)70-45(46(77)29-12-9-8-10-13-29)55-69-36(25-86-55)53-66-33(22-84-53)43-30(14-15-31(64-43)52-68-34(23-85-52)47(78)60-19-16-40(76)82-58(4,5)6)51-67-35(24-83-51)48(79)65-32(20-38(74)59-7)54-72-42(28(3)88-54)50(81)71-41/h8-15,17-18,22-25,27,32,41,45-46,77H,16,19-21,26H2,1-7H3,(H,59,74)(H,60,78)(H,63,80)(H,65,79)(H,70,75)(H,71,81)
InChIKey
HXUZCINFLANKGF-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[2-[35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-28-[(pyrimidin-2-yldisulfanyl)methyl]-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1363.2229 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1364.2302 238.8
[M+Na]+ 1386.2121 256.0
[M-H]- 1362.2156 239.3
[M+NH4]+ 1381.2567 245.6
[M+K]+ 1402.1861 244.6
[M+H-H2O]+ 1346.2202 230.0
[M+HCOO]- 1408.2211 246.5
[M+CH3COO]- 1422.2368 248.7
[M+Na-2H]- 1384.1976 237.0
[M]+ 1363.2224 279.2
[M]- 1363.2234 279.2
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.