CID 473884

Iva-lva-ile-amp

Structural Information

Molecular Formula
C29H50N4O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)CC(C)C)O)C(C)C
InChI
InChI=1S/C29H50N4O4/c1-9-21(8)27(29(37)31-17-22-12-10-11-13-30-22)33-28(36)23(20(6)7)16-25(34)24(14-18(2)3)32-26(35)15-19(4)5/h10-13,18-21,23-25,27,34H,9,14-17H2,1-8H3,(H,31,37)(H,32,35)(H,33,36)/t21-,23-,24-,25-,27-/m0/s1
InChIKey
KUTRPRYGLSUJLY-IYBBNNOUSA-N
Compound name
(2S,4S,5S)-4-hydroxy-7-methyl-5-(3-methylbutanoylamino)-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.39048 236.9
[M+Na]+ 541.37242 231.0
[M-H]- 517.37592 234.9
[M+NH4]+ 536.41702 236.2
[M+K]+ 557.34636 231.6
[M+H-H2O]+ 501.38046 227.6
[M+HCOO]- 563.38140 210.8
[M+CH3COO]- 577.39705 259.2
[M+Na-2H]- 539.35787 223.5
[M]+ 518.38265 237.1
[M]- 518.38375 237.1
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.