CID 99647862

Bz-arg-gly-phe-phe-leu-4mbna

Structural Information

Molecular Formula
C50H59N9O7
SMILES
CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)[C@H](CC3=CC=CC=C3)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/C50H59N9O7/c1-32(2)26-40(47(63)55-37-29-36-22-13-14-23-38(36)43(30-37)66-3)58-49(65)42(28-34-18-9-5-10-19-34)59-48(64)41(27-33-16-7-4-8-17-33)56-44(60)31-54-46(62)39(24-15-25-53-50(51)52)57-45(61)35-20-11-6-12-21-35/h4-14,16-23,29-30,32,39-42H,15,24-28,31H2,1-3H3,(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,65)(H,59,64)(H4,51,52,53)/t39-,40-,41-,42-/m0/s1
InChIKey
YDTGMILTYFXNDF-IWWWZYECSA-N
Compound name
N-[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

897.45374 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.46102 295.2
[M+Na]+ 920.44296 298.3
[M-H]- 896.44646 301.4
[M+NH4]+ 915.48756 300.1
[M+K]+ 936.41690 293.3
[M+H-H2O]+ 880.45100 270.8
[M+HCOO]- 942.45194 299.9
[M+CH3COO]- 956.46759 301.8
[M+Na-2H]- 918.42841 335.5
[M]+ 897.45319 347.9
[M]- 897.45429 347.9
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.