PubChemLite - 2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride (C40H66O5)

Structural Information

Molecular Formula

SMILES

CC(CCCCCC#CCCC(C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC)OC)CCCCC=C

InChI

InChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3

InChIKey

VOGBKCAANIAXCI-UHFFFAOYSA-N

Compound name

(2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate

Related CIDs

2D Structure

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]+	627.49828	294.0
[M+Na]+	649.48022	299.2
[M-H]-	625.48372	288.8
[M+NH4]+	644.52482	300.4
[M+K]+	665.45416	301.5
[M+H-H2O]+	609.48826	295.9
[M+HCOO]-	671.48920	292.8
[M+CH3COO]-	685.50485	264.5
[M+Na-2H]-	647.46567	285.8
[M]+	626.49045	294.6
[M]-	626.49155	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.49828

294.0

[M+Na]+

649.48022

299.2

[M-H]-

625.48372

288.8

[M+NH4]+

644.52482

300.4

[M+K]+

665.45416

301.5

[M+H-H2O]+

609.48826

295.9

[M+HCOO]-

671.48920

292.8

[M+CH3COO]-

685.50485

264.5

[M+Na-2H]-

647.46567

285.8

[M]+

626.49045

294.6

[M]-

626.49155

294.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-methoxy-12-methyloctadec-17-en-5-ynoyl anhydride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe