CID 15954565

(ch3)3cnhc(o)-achpa-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C30H48N4O6
SMILES
CC(C)(C)NC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C30H48N4O6/c1-30(2,3)34-29(40)33-24(19-22-13-8-5-9-14-22)25(35)20-26(36)32-23(16-17-27(37)38)28(39)31-18-10-15-21-11-6-4-7-12-21/h4,6-7,11-12,22-25,35H,5,8-10,13-20H2,1-3H3,(H,31,39)(H,32,36)(H,37,38)(H2,33,34,40)/t23-,24-,25-/m0/s1
InChIKey
ABKRRFCPHIJHOG-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-4-(tert-butylcarbamoylamino)-5-cyclohexyl-3-hydroxypentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.35736 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.36464 234.4
[M+Na]+ 583.34658 225.6
[M-H]- 559.35008 234.0
[M+NH4]+ 578.39118 234.3
[M+K]+ 599.32052 225.6
[M+H-H2O]+ 543.35462 224.8
[M+HCOO]- 605.35556 243.7
[M+CH3COO]- 619.37121 259.9
[M+Na-2H]- 581.33203 227.3
[M]+ 560.35681 228.9
[M]- 560.35791 228.9
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.