CID 491616

4,5-dichloro-2-[[(1s)-2-[[(1s)-1-[[(1r)-1-[2-[[2-[[(1s)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-1-(1-oxothian-4-yl)ethyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C37H45Cl2N5O11S
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCS(=O)CC2)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl
InChI
InChI=1S/C37H45Cl2N5O11S/c1-4-8-26(31(46)35(50)40-18-28(45)43-30(37(53)54)20-9-6-5-7-10-20)41-33(48)27(15-19(2)3)42-34(49)29(21-11-13-56(55)14-12-21)44-32(47)22-16-24(38)25(39)17-23(22)36(51)52/h5-7,9-10,16-17,19,21,26-27,29-30H,4,8,11-15,18H2,1-3H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,47)(H,51,52)(H,53,54)/t21?,26-,27+,29+,30+,56?/m1/s1
InChIKey
YVZSMDMUCFDALZ-VFZUAYPPSA-N
Compound name
2-[[(1S)-2-[[(2S)-1-[[(3R)-1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxo-1-(1-oxothian-4-yl)ethyl]carbamoyl]-4,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.2213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.22858 246.7
[M+Na]+ 860.21052 249.2
[M-H]- 836.21402 253.3
[M+NH4]+ 855.25512 251.2
[M+K]+ 876.18446 240.9
[M+H-H2O]+ 820.21856 227.0
[M+HCOO]- 882.21950 252.4
[M+CH3COO]- 896.23515 307.0
[M+Na-2H]- 858.19597 285.3
[M]+ 837.22075 289.1
[M]- 837.22185 289.1
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.