CID 130025

Bz-arg-gly-phe-pro-meo-na

Structural Information

Molecular Formula
C40H46N8O6
SMILES
COC1=CC(=CC2=CC=CC=C21)N3CCC[C@H]3C(=O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C5=CC=CC=C5
InChI
InChI=1S/C40H46N8O6/c1-54-34-24-29(23-28-16-8-9-17-30(28)34)48-21-11-19-33(48)39(53)47-38(52)32(22-26-12-4-2-5-13-26)45-35(49)25-44-37(51)31(18-10-20-43-40(41)42)46-36(50)27-14-6-3-7-15-27/h2-9,12-17,23-24,31-33H,10-11,18-22,25H2,1H3,(H,44,51)(H,45,49)(H,46,50)(H4,41,42,43)(H,47,52,53)/t31-,32-,33-/m0/s1
InChIKey
BBSUIYLUVKSDMT-ZDCRTTOTSA-N
Compound name
(2S)-N-[(2S)-2-[[2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-1-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.354 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.36128 264.6
[M+Na]+ 757.34322 268.9
[M-H]- 733.34672 266.8
[M+NH4]+ 752.38782 268.6
[M+K]+ 773.31716 266.7
[M+H-H2O]+ 717.35126 241.8
[M+HCOO]- 779.35220 269.3
[M+CH3COO]- 793.36785 302.9
[M+Na-2H]- 755.32867 294.3
[M]+ 734.35345 307.2
[M]- 734.35455 307.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.