PubChemLite - Schembl2840632 (C40H64O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC(C(C)(C)O)O)/C)/C)/C)C

InChI

InChI=1S/C40H64O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14,18-20,22,24-26,29,39,41-42H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+

InChIKey

LYGOWMNSQUUWMI-NOASVPEQSA-N

Compound name

(6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,26,30-nonaene-2,3-diol

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]+	577.49794	235.8
[M+Na]+	599.47988	246.7
[M-H]-	575.48338	233.9
[M+NH4]+	594.52448	245.1
[M+K]+	615.45382	251.2
[M+H-H2O]+	559.48792	235.6
[M+HCOO]-	621.48886	229.8
[M+CH3COO]-	635.50451	259.3
[M+Na-2H]-	597.46533	226.3
[M]+	576.49011	234.6
[M]-	576.49121	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.49794

235.8

[M+Na]+

599.47988

246.7

[M-H]-

575.48338

233.9

[M+NH4]+

594.52448

245.1

[M+K]+

615.45382

251.2

[M+H-H2O]+

559.48792

235.6

[M+HCOO]-

621.48886

229.8

[M+CH3COO]-

635.50451

259.3

[M+Na-2H]-

597.46533

226.3

[M]+

576.49011

234.6

[M]-

576.49121

234.6

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

Schembl2840632

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe