CID 507604

(4s)-5-[(2s,4s)-2-[[(1r)-2-[2-(4-methoxycarbonylphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-phenyl-pyrrolidin-1-yl]-4-(1-naphthylsulfonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C39H42N4O9S2
SMILES
COC(=O)C1=CC=C(C=C1)CCNC(=O)[C@H](CS)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CCC(=O)O)NS(=O)(=O)C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
InChI
InChI=1S/C39H42N4O9S2/c1-52-39(49)28-16-14-25(15-17-28)20-21-40-36(46)32(24-53)41-37(47)33-22-29(26-8-3-2-4-9-26)23-43(33)38(48)31(18-19-35(44)45)42-54(50,51)34-13-7-11-27-10-5-6-12-30(27)34/h2-17,29,31-33,42,53H,18-24H2,1H3,(H,40,46)(H,41,47)(H,44,45)/t29-,31+,32+,33+/m1/s1
InChIKey
USANWWMGLCHPKB-PESDVKBKSA-N
Compound name
(4S)-5-[(2S,4S)-2-[[(2R)-1-[2-(4-methoxycarbonylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(naphthalen-1-ylsulfonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.2393 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.24658 265.4
[M+Na]+ 797.22852 258.3
[M-H]- 773.23202 271.5
[M+NH4]+ 792.27312 258.5
[M+K]+ 813.20246 257.4
[M+H-H2O]+ 757.23656 256.5
[M+HCOO]- 819.23750 265.9
[M+CH3COO]- 833.25315 289.7
[M+Na-2H]- 795.21397 281.8
[M]+ 774.23875 268.8
[M]- 774.23985 268.8
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.