CID 4617097

Heptadecanoic anhydride

Structural Information

Molecular Formula

C₃₄H₆₆O₃

SMILES

CCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C34H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)37-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

InChIKey

KPELOSDOWOWZSG-UHFFFAOYSA-N

Compound name

heptadecanoyl heptadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 522.5012 Da
Monoisotopic Mass: 15.6
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]+	523.50848	246.3
[M+Na]+	545.49042	252.7
[M-H]-	521.49392	230.4
[M+NH4]+	540.53502	247.5
[M+K]+	561.46436	253.0
[M+H-H2O]+	505.49846	246.9
[M+HCOO]-	567.49940	252.8
[M+CH3COO]-	581.51505	254.0
[M+Na-2H]-	543.47587	231.6
[M]+	522.50065	247.1
[M]-	522.50175	247.1

Literature stripe

literature stripe

Patent stripe

patents stripe