CID 473873

Tba-lva-ile-amp

Structural Information

Molecular Formula
C30H52N4O4
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)C)O)C(C)C
InChI
InChI=1S/C30H52N4O4/c1-10-21(6)27(29(38)32-18-22-13-11-12-14-31-22)34-28(37)23(20(4)5)16-25(35)24(15-19(2)3)33-26(36)17-30(7,8)9/h11-14,19-21,23-25,27,35H,10,15-18H2,1-9H3,(H,32,38)(H,33,36)(H,34,37)/t21-,23-,24-,25-,27-/m0/s1
InChIKey
JOLGFUPTYMLQJN-IYBBNNOUSA-N
Compound name
(2S,4S,5S)-5-(3,3-dimethylbutanoylamino)-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

532.39886 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.40614 237.9
[M+Na]+ 555.38808 238.5
[M-H]- 531.39158 231.4
[M+NH4]+ 550.43268 234.5
[M+K]+ 571.36202 232.7
[M+H-H2O]+ 515.39612 229.2
[M+HCOO]- 577.39706 212.1
[M+CH3COO]- 591.41271 260.8
[M+Na-2H]- 553.37353 226.7
[M]+ 532.39831 217.5
[M]- 532.39941 217.5
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.