CID 507482

3-chloro-4-[2-[[(2r)-2-[[(2s)-2-[[(2s)-2-(isopentyloxycarbonylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C29H45ClN4O7S
SMILES
CC(C)CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C29H45ClN4O7S/c1-16(2)10-12-41-29(40)34-24(18(5)6)27(37)32-22(13-17(3)4)26(36)33-23(15-42)25(35)31-11-9-19-7-8-20(28(38)39)14-21(19)30/h7-8,14,16-18,22-24,42H,9-13,15H2,1-6H3,(H,31,35)(H,32,37)(H,33,36)(H,34,40)(H,38,39)/t22-,23-,24-/m0/s1
InChIKey
IWJZWSSQBCUARW-HJOGWXRNSA-N
Compound name
3-chloro-4-[2-[[(2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(3-methylbutoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.2698 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.27708 244.2
[M+Na]+ 651.25902 258.2
[M-H]- 627.26252 254.7
[M+NH4]+ 646.30362 257.1
[M+K]+ 667.23296 255.0
[M+H-H2O]+ 611.26706 247.1
[M+HCOO]- 673.26800 229.3
[M+CH3COO]- 687.28365 274.3
[M+Na-2H]- 649.24447 235.6
[M]+ 628.26925 238.8
[M]- 628.27035 238.8
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.