CID 507577

4-(2-{(r)-2-[(s)-2-((s)-4-carboxy-2-isobutoxycarbonylamino-butanoylamino)-3-cyclohexyl-propanoylamino]-3-mercapto-propanoylamino}-ethyl)-benzoic acid

Structural Information

Molecular Formula
C31H46N4O9S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C31H46N4O9S/c1-19(2)17-44-31(43)35-23(12-13-26(36)37)28(39)33-24(16-21-6-4-3-5-7-21)29(40)34-25(18-45)27(38)32-15-14-20-8-10-22(11-9-20)30(41)42/h8-11,19,21,23-25,45H,3-7,12-18H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,43)(H,36,37)(H,41,42)/t23-,24-,25-/m0/s1
InChIKey
VOVWQDIUUDTUFG-SDHOMARFSA-N
Compound name
4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

650.2985 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.30578 248.5
[M+Na]+ 673.28772 258.5
[M-H]- 649.29122 255.1
[M+NH4]+ 668.33232 255.2
[M+K]+ 689.26166 239.5
[M+H-H2O]+ 633.29576 238.7
[M+HCOO]- 695.29670 236.3
[M+CH3COO]- 709.31235 274.7
[M+Na-2H]- 671.27317 237.9
[M]+ 650.29795 236.4
[M]- 650.29905 236.4
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

patents stripe