CID 507479

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

Structural Information

Molecular Formula
C30H45ClN4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)[C@H](C(C)C)NC(=O)OCC2CCCC2
InChI
InChI=1S/C30H45ClN4O7S/c1-17(2)13-23(33-28(38)25(18(3)4)35-30(41)42-15-19-7-5-6-8-19)27(37)34-24(16-43)26(36)32-12-11-20-9-10-21(29(39)40)14-22(20)31/h9-10,14,17-19,23-25,43H,5-8,11-13,15-16H2,1-4H3,(H,32,36)(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t23-,24-,25-/m0/s1
InChIKey
GKMRESLRMGRMLK-SDHOMARFSA-N
Compound name
3-chloro-4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(cyclopentylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

640.2698 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.27708 252.1
[M+Na]+ 663.25902 245.1
[M-H]- 639.26252 254.4
[M+NH4]+ 658.30362 258.2
[M+K]+ 679.23296 244.8
[M+H-H2O]+ 623.26706 245.0
[M+HCOO]- 685.26800 237.8
[M+CH3COO]- 699.28365 273.2
[M+Na-2H]- 661.24447 239.3
[M]+ 640.26925 255.8
[M]- 640.27035 255.8
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

patents stripe