CID 507606

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
C33H44N4O7S
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=CC=C(C=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C33H44N4O7S/c1-20(2)18-44-33(43)36-28(21(3)4)31(40)37-17-25(23-8-6-5-7-9-23)16-27(37)30(39)35-26(19-45)29(38)34-15-14-22-10-12-24(13-11-22)32(41)42/h5-13,20-21,25-28,45H,14-19H2,1-4H3,(H,34,38)(H,35,39)(H,36,43)(H,41,42)/t25-,26+,27+,28+/m1/s1
InChIKey
ZFZWLVWDWINMJT-UNFRKHOWSA-N
Compound name
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

640.2931 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.30038 252.1
[M+Na]+ 663.28232 245.7
[M-H]- 639.28582 256.4
[M+NH4]+ 658.32692 250.6
[M+K]+ 679.25626 245.5
[M+H-H2O]+ 623.29036 242.6
[M+HCOO]- 685.29130 257.8
[M+CH3COO]- 699.30695 272.7
[M+Na-2H]- 661.26777 240.6
[M]+ 640.29255 254.0
[M]- 640.29365 254.0
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.