PubChemLite - 3,4-dihydrospirilloxanthin (C42H62O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H62O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-19,21-31H,20,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

InChIKey

SWAVOVMQOZIPBB-MJNMNOQESA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene

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]+	599.48228	241.6
[M+Na]+	621.46422	254.9
[M-H]-	597.46772	241.9
[M+NH4]+	616.50882	254.9
[M+K]+	637.43816	258.9
[M+H-H2O]+	581.47226	240.8
[M+HCOO]-	643.47320	246.2
[M+CH3COO]-	657.48885	264.0
[M+Na-2H]-	619.44967	233.1
[M]+	598.47445	243.7
[M]-	598.47555	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.48228

241.6

[M+Na]+

621.46422

254.9

[M-H]-

597.46772

241.9

[M+NH4]+

616.50882

254.9

[M+K]+

637.43816

258.9

[M+H-H2O]+

581.47226

240.8

[M+HCOO]-

643.47320

246.2

[M+CH3COO]-

657.48885

264.0

[M+Na-2H]-

619.44967

233.1

[M]+

598.47445

243.7

[M]-

598.47555

243.7

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

3,4-dihydrospirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe