CID 21737998

Schembl9717084

Structural Information

Molecular Formula

C₁₉H₃₅NO₅

SMILES

CC1CCC(C(C1)OC(=O)CCNC(=O)C(C(C)(C)CO)O)C(C)C

InChI

InChI=1S/C19H35NO5/c1-12(2)14-7-6-13(3)10-15(14)25-16(22)8-9-20-18(24)17(23)19(4,5)11-21/h12-15,17,21,23H,6-11H2,1-5H3,(H,20,24)

InChIKey

UUSXSTJTTPYVOV-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylcyclohexyl) 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 357.25153 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.258806	188.5
[M+Na]+	380.240748	188.5
[M-H]-	356.244254	187.4
[M+NH4]+	375.285353	199.5
[M+K]+	396.214688	187.7
[M+H-H2O]+	340.248790	182.5
[M+HCOO]-	402.249731	199.3
[M+CH3COO]-	416.265381	216.4
[M+Na-2H]-	378.226196	183.3
[M]+	357.25098142	186.8
[M]-	357.25207858	186.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe