CID 507603

4-[2-[[(2r)-2-[[(2s,4s)-1-[(2s)-5-hydroxy-2-(1-naphthylsulfonylamino)-5-oxo-pentanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C38H40N4O9S2
SMILES
C1[C@H](CN([C@@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=C(C=C2)C(=O)O)C(=O)[C@H](CCC(=O)O)NS(=O)(=O)C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
InChI
InChI=1S/C38H40N4O9S2/c43-34(44)18-17-30(41-53(50,51)33-12-6-10-26-9-4-5-11-29(26)33)37(47)42-22-28(25-7-2-1-3-8-25)21-32(42)36(46)40-31(23-52)35(45)39-20-19-24-13-15-27(16-14-24)38(48)49/h1-16,28,30-32,41,52H,17-23H2,(H,39,45)(H,40,46)(H,43,44)(H,48,49)/t28-,30+,31+,32+/m1/s1
InChIKey
XGULUQRWMXGUDG-DNUNIWOASA-N
Compound name
4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-4-carboxy-2-(naphthalen-1-ylsulfonylamino)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

760.2237 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.23098 259.4
[M+Na]+ 783.21292 252.2
[M-H]- 759.21642 264.4
[M+NH4]+ 778.25752 252.4
[M+K]+ 799.18686 251.0
[M+H-H2O]+ 743.22096 251.1
[M+HCOO]- 805.22190 258.9
[M+CH3COO]- 819.23755 286.2
[M+Na-2H]- 781.19837 279.0
[M]+ 760.22315 261.1
[M]- 760.22425 261.1
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.