PubChemLite - Schembl2838337 (C41H66O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)OC)/C)/C)/CCCC(C)(C)O

InChI

InChI=1S/C41H66O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-13,15,17,20-21,23-25,27-29,42H,14,16,18-19,22,26,30-33H2,1-11H3/b13-12+,23-15+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChIKey

URTRBZLSOOJMOH-QAPWXVJQSA-N

Compound name

(6E,10E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,14,16,18,20,22,24,26-nonaen-2-ol

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]+	591.51358	239.8
[M+Na]+	613.49552	250.4
[M-H]-	589.49902	237.6
[M+NH4]+	608.54012	249.8
[M+K]+	629.46946	255.5
[M+H-H2O]+	573.50356	237.8
[M+HCOO]-	635.50450	240.7
[M+CH3COO]-	649.52015	263.1
[M+Na-2H]-	611.48097	229.7
[M]+	590.50575	241.3
[M]-	590.50685	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.51358

239.8

[M+Na]+

613.49552

250.4

[M-H]-

589.49902

237.6

[M+NH4]+

608.54012

249.8

[M+K]+

629.46946

255.5

[M+H-H2O]+

573.50356

237.8

[M+HCOO]-

635.50450

240.7

[M+CH3COO]-

649.52015

263.1

[M+Na-2H]-

611.48097

229.7

[M]+

590.50575

241.3

[M]-

590.50685

241.3

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

Schembl2838337

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe