CID 5481402

(ho)ac-his-cva-ile-amp

Structural Information

Molecular Formula
C35H55N7O6
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)CO)O)C(C)C
InChI
InChI=1S/C35H55N7O6/c1-5-23(4)32(35(48)38-19-25-13-9-10-14-37-25)42-33(46)27(22(2)3)17-30(44)28(15-24-11-7-6-8-12-24)41-34(47)29(40-31(45)20-43)16-26-18-36-21-39-26/h9-10,13-14,18,21-24,27-30,32,43-44H,5-8,11-12,15-17,19-20H2,1-4H3,(H,36,39)(H,38,48)(H,40,45)(H,41,47)(H,42,46)/t23-,27-,28-,29-,30-,32-/m0/s1
InChIKey
CVFKCIMQPFWQRZ-RGIPJCQOSA-N
Compound name
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-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

669.4214 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.42868 250.1
[M+Na]+ 692.41062 237.7
[M-H]- 668.41412 249.0
[M+NH4]+ 687.45522 242.2
[M+K]+ 708.38456 239.0
[M+H-H2O]+ 652.41866 239.3
[M+HCOO]- 714.41960 253.1
[M+CH3COO]- 728.43525 278.8
[M+Na-2H]- 690.39607 272.3
[M]+ 669.42085 243.3
[M]- 669.42195 243.3
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.