CID 473879

Ac-val-lva-ile-amp

Structural Information

Molecular Formula
C31H53N5O5
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)[C@H](C(C)C)NC(=O)C)O)C(C)C
InChI
InChI=1S/C31H53N5O5/c1-10-21(8)28(30(40)33-17-23-13-11-12-14-32-23)36-29(39)24(19(4)5)16-26(38)25(15-18(2)3)35-31(41)27(20(6)7)34-22(9)37/h11-14,18-21,24-28,38H,10,15-17H2,1-9H3,(H,33,40)(H,34,37)(H,35,41)(H,36,39)/t21-,24-,25-,26-,27-,28-/m0/s1
InChIKey
KMWBAHGPTDOCOX-NICUNNCGSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-7-methyl-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

575.40466 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.41194 230.0
[M+Na]+ 598.39388 248.3
[M-H]- 574.39738 243.2
[M+NH4]+ 593.43848 245.0
[M+K]+ 614.36782 244.3
[M+H-H2O]+ 558.40192 234.6
[M+HCOO]- 620.40286 210.4
[M+CH3COO]- 634.41851 272.4
[M+Na-2H]- 596.37933 224.7
[M]+ 575.40411 222.0
[M]- 575.40521 222.0
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.