CID 507612

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

Structural Information

Molecular Formula
C35H45ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](C1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CS)C(=O)NCCC3=C(C=C(C=C3)C(=O)O)Cl)C4=CC=CC=C4
InChI
InChI=1S/C35H45ClN4O7S/c1-21(2)19-47-35(46)39-30(24-10-6-7-11-24)33(43)40-18-26(22-8-4-3-5-9-22)17-29(40)32(42)38-28(20-48)31(41)37-15-14-23-12-13-25(34(44)45)16-27(23)36/h3-5,8-9,12-13,16,21,24,26,28-30,48H,6-7,10-11,14-15,17-20H2,1-2H3,(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t26-,28+,29+,30+/m1/s1
InChIKey
KCIRDTISYKJZHI-ZRJFKUPHSA-N
Compound name
3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-(2-methylpropoxycarbonylamino)acetyl]-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

700.2698 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.27708 260.9
[M+Na]+ 723.25902 254.6
[M-H]- 699.26252 269.0
[M+NH4]+ 718.30362 259.9
[M+K]+ 739.23296 253.3
[M+H-H2O]+ 683.26706 253.7
[M+HCOO]- 745.26800 262.5
[M+CH3COO]- 759.28365 278.3
[M+Na-2H]- 721.24447 248.1
[M]+ 700.26925 263.4
[M]- 700.27035 263.4
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

No patent data available for this compound.