PubChemLite - 3,4-dihydroanhydrorhodovibrin (C41H60O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-18,20-22,24-31H,14,19,23,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChIKey

DNWNJIQHOASZFU-VDCOAXMOSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26-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]+	569.47168	238.5
[M+Na]+	591.45362	253.2
[M-H]-	567.45712	237.4
[M+NH4]+	586.49822	251.2
[M+K]+	607.42756	256.0
[M+H-H2O]+	551.46166	239.9
[M+HCOO]-	613.46260	240.2
[M+CH3COO]-	627.47825	260.0
[M+Na-2H]-	589.43907	230.9
[M]+	568.46385	239.1
[M]-	568.46495	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.47168

238.5

[M+Na]+

591.45362

253.2

[M-H]-

567.45712

237.4

[M+NH4]+

586.49822

251.2

[M+K]+

607.42756

256.0

[M+H-H2O]+

551.46166

239.9

[M+HCOO]-

613.46260

240.2

[M+CH3COO]-

627.47825

260.0

[M+Na-2H]-

589.43907

230.9

[M]+

568.46385

239.1

[M]-

568.46495

239.1

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

3,4-dihydroanhydrorhodovibrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe