CID 493904

4,5-dichloro-2-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-1-[[(1s)-1-(ethylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C29H40Cl2N4O8
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=CC(=C(C=C2C(=O)O)Cl)Cl
InChI
InChI=1S/C29H40Cl2N4O8/c1-4-32-26(39)21(10-15(2)3)34-28(41)23(14-24(36)37)35-27(40)22(11-16-8-6-5-7-9-16)33-25(38)17-12-19(30)20(31)13-18(17)29(42)43/h12-13,15-16,21-23H,4-11,14H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)(H,35,40)(H,36,37)(H,42,43)/t21-,22-,23-/m0/s1
InChIKey
OCVRLTOMGIYTNS-VABKMULXSA-N
Compound name
2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.2223 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.22958 240.4
[M+Na]+ 665.21152 235.7
[M-H]- 641.21502 241.8
[M+NH4]+ 660.25612 242.5
[M+K]+ 681.18546 235.6
[M+H-H2O]+ 625.21956 235.1
[M+HCOO]- 687.22050 224.9
[M+CH3COO]- 701.23615 273.5
[M+Na-2H]- 663.19697 228.2
[M]+ 642.22175 241.5
[M]- 642.22285 241.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.