CID 507605

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

Structural Information

Molecular Formula
C36H40N4O9S
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)NC(=O)[C@H](C3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C36H40N4O9S/c41-30(42)16-15-27(38-34(46)31(43)24-9-5-2-6-10-24)35(47)40-20-26(23-7-3-1-4-8-23)19-29(40)33(45)39-28(21-50)32(44)37-18-17-22-11-13-25(14-12-22)36(48)49/h1-14,26-29,31,43,50H,15-21H2,(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,48,49)/t26-,27+,28+,29+,31+/m1/s1
InChIKey
YRNNMRGUBWTZHV-QSXRPSNWSA-N
Compound name
4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-4-carboxy-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]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

704.2516 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.25888 254.9
[M+Na]+ 727.24082 246.2
[M-H]- 703.24432 259.3
[M+NH4]+ 722.28542 248.1
[M+K]+ 743.21476 246.6
[M+H-H2O]+ 687.24886 245.1
[M+HCOO]- 749.24980 258.5
[M+CH3COO]- 763.26545 278.6
[M+Na-2H]- 725.22627 277.2
[M]+ 704.25105 253.9
[M]- 704.25215 253.9
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.