CID 99647866

Bz-arg-gly-phe-phe-pro-4mbna hcl

Structural Information

Molecular Formula
C49H55N9O7
SMILES
COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C6=CC=CC=C6
InChI
InChI=1S/C49H55N9O7/c1-65-42-30-36(29-35-21-11-12-22-37(35)42)54-47(63)41-24-14-26-58(41)48(64)40(28-33-17-7-3-8-18-33)57-46(62)39(27-32-15-5-2-6-16-32)55-43(59)31-53-45(61)38(23-13-25-52-49(50)51)56-44(60)34-19-9-4-10-20-34/h2-12,15-22,29-30,38-41H,13-14,23-28,31H2,1H3,(H,53,61)(H,54,63)(H,55,59)(H,56,60)(H,57,62)(H4,50,51,52)/t38-,39-,40-,41-/m0/s1
InChIKey
PAPRWSLVXWNEPB-MFDNGWNGSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.4224 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.42968 294.2
[M+Na]+ 904.41162 301.4
[M+NH4]+ 899.45622 301.3
[M+K]+ 920.38556 293.8
[M-H]- 880.41512 296.3
[M+Na-2H]- 902.39707 314.3
[M]+ 881.42185 300.2
[M]- 881.42295 300.2
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.