CID 491617

4,5-dichloro-2-[[(1s)-1-cyclohexyl-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]-1-methyl-2-oxo-ethyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C39H49Cl2N5O10
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@](C)(C2CCCCC2)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl
InChI
InChI=1S/C39H49Cl2N5O10/c1-5-12-28(32(48)35(51)42-20-30(47)45-31(37(54)55)22-13-8-6-9-14-22)43-34(50)29(17-21(2)3)44-38(56)39(4,23-15-10-7-11-16-23)46-33(49)24-18-26(40)27(41)19-25(24)36(52)53/h6,8-9,13-14,18-19,21,23,28-29,31H,5,7,10-12,15-17,20H2,1-4H3,(H,42,51)(H,43,50)(H,44,56)(H,45,47)(H,46,49)(H,52,53)(H,54,55)/t28-,29+,31+,39+/m1/s1
InChIKey
SIWPNEHJDWCQSW-WDDAFTEOSA-N
Compound name
2-[[(2S)-1-[[(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-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.28564 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.29292 241.4
[M+Na]+ 840.27486 243.3
[M-H]- 816.27836 247.0
[M+NH4]+ 835.31946 245.2
[M+K]+ 856.24880 235.3
[M+H-H2O]+ 800.28290 220.3
[M+HCOO]- 862.28384 246.6
[M+CH3COO]- 876.29949 305.8
[M+Na-2H]- 838.26031 279.6
[M]+ 817.28509 278.8
[M]- 817.28619 278.8
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.