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 286.9
[M+Na]+ 904.41162 291.0
[M-H]- 880.41512 291.5
[M+NH4]+ 899.45622 291.6
[M+K]+ 920.38556 288.4
[M+H-H2O]+ 864.41966 262.1
[M+HCOO]- 926.42060 291.5
[M+CH3COO]- 940.43625 293.7
[M+Na-2H]- 902.39707 319.9
[M]+ 881.42185 335.4
[M]- 881.42295 335.4
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.