CID 16130608

(3s)-3-hydroxy-4-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazol-4-yl]methylcarbamoylamino]butanoic acid

Structural Information

Molecular Formula
C53H54N14O11S6
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)CNC(=O)NC[C@H](CC(=O)O)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C53H54N14O11S6/c1-23(2)38-52-67-41(34(84-52)18-78-5)45(75)55-17-36(70)64-42(43(73)25-9-7-6-8-10-25)51-63-33(22-82-51)49-61-31(20-81-49)40-28(11-12-29(59-40)48-58-26(19-79-48)15-56-53(77)57-16-27(68)13-37(71)72)47-62-32(21-80-47)44(74)60-30(14-35(69)54-4)50-66-39(24(3)83-50)46(76)65-38/h6-12,19-23,27,30,38,42-43,68,73H,13-18H2,1-5H3,(H,54,69)(H,55,75)(H,60,74)(H,64,70)(H,65,76)(H,71,72)(H2,56,57,77)/t27-,30?,38?,42?,43?/m0/s1
InChIKey
WMCPGCQGDIINHZ-FTNHZVFASA-N
Compound name
(3S)-3-hydroxy-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-thiazol-4-yl]methylcarbamoylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1254.2421 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.2494 254.0
[M+Na]+ 1277.2313 270.6
[M-H]- 1253.2348 253.7
[M+NH4]+ 1272.2759 260.3
[M+K]+ 1293.2053 260.8
[M+H-H2O]+ 1237.2394 240.3
[M+HCOO]- 1299.2403 260.8
[M+CH3COO]- 1313.2560 262.8
[M+Na-2H]- 1275.2168 249.8
[M]+ 1254.2416 297.1
[M]- 1254.2426 297.1
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.