CID 507611

3-chloro-4-[2-[[(2r)-2-[[(2s,4s)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C33H43ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=C(C=C(C=C2)C(=O)O)Cl)C3=CC=CC=C3
InChI
InChI=1S/C33H43ClN4O7S/c1-19(2)17-45-33(44)37-28(20(3)4)31(41)38-16-24(21-8-6-5-7-9-21)15-27(38)30(40)36-26(18-46)29(39)35-13-12-22-10-11-23(32(42)43)14-25(22)34/h5-11,14,19-20,24,26-28,46H,12-13,15-18H2,1-4H3,(H,35,39)(H,36,40)(H,37,44)(H,42,43)/t24-,26+,27+,28+/m1/s1
InChIKey
LCJLLSNUSFKXLL-DALQOBCZSA-N
Compound name
3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.2541 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.26138 255.5
[M+Na]+ 697.24332 250.8
[M-H]- 673.24682 260.6
[M+NH4]+ 692.28792 254.1
[M+K]+ 713.21726 249.4
[M+H-H2O]+ 657.25136 247.7
[M+HCOO]- 719.25230 257.3
[M+CH3COO]- 733.26795 277.0
[M+Na-2H]- 695.22877 243.6
[M]+ 674.25355 260.8
[M]- 674.25465 260.8
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.