CID 5481403

Gly-his-cva-ile-amp

Structural Information

Molecular Formula
C35H56N8O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CN)O)C(C)C
InChI
InChI=1S/C35H56N8O5/c1-5-23(4)32(35(48)39-20-25-13-9-10-14-38-25)43-33(46)27(22(2)3)17-30(44)28(15-24-11-7-6-8-12-24)42-34(47)29(41-31(45)18-36)16-26-19-37-21-40-26/h9-10,13-14,19,21-24,27-30,32,44H,5-8,11-12,15-18,20,36H2,1-4H3,(H,37,40)(H,39,48)(H,41,45)(H,42,47)(H,43,46)/t23-,27-,28-,29-,30-,32-/m0/s1
InChIKey
PJROGTCOFSAPJC-RGIPJCQOSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.4374 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.44468 250.5
[M+Na]+ 691.42662 255.0
[M-H]- 667.43012 250.4
[M+NH4]+ 686.47122 243.0
[M+K]+ 707.40056 239.5
[M+H-H2O]+ 651.43466 239.3
[M+HCOO]- 713.43560 256.4
[M+CH3COO]- 727.45125 283.4
[M+Na-2H]- 689.41207 277.1
[M]+ 668.43685 289.8
[M]- 668.43795 289.8
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.