CID 15954559

(c2h5)2chc(o)-achpa-glu-nhch2ch2-ph

Structural Information

Molecular Formula
C30H47N3O6
SMILES
CCC(CC)C(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCC2=CC=CC=C2)O
InChI
InChI=1S/C30H47N3O6/c1-3-23(4-2)29(38)33-25(19-22-13-9-6-10-14-22)26(34)20-27(35)32-24(15-16-28(36)37)30(39)31-18-17-21-11-7-5-8-12-21/h5,7-8,11-12,22-26,34H,3-4,6,9-10,13-20H2,1-2H3,(H,31,39)(H,32,35)(H,33,38)(H,36,37)/t24-,25-,26-/m0/s1
InChIKey
XOAUBHJTDDRZBV-GSDHBNRESA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-4-(2-ethylbutanoylamino)-3-hydroxypentanoyl]amino]-5-oxo-5-(2-phenylethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.3465 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.35378 235.1
[M+Na]+ 568.33572 226.5
[M-H]- 544.33922 234.4
[M+NH4]+ 563.38032 235.5
[M+K]+ 584.30966 225.7
[M+H-H2O]+ 528.34376 225.1
[M+HCOO]- 590.34470 243.8
[M+CH3COO]- 604.36035 256.1
[M+Na-2H]- 566.32117 224.4
[M]+ 545.34595 230.3
[M]- 545.34705 230.3
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.