PubChemLite - Chembl4854831 (C27H42O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)O)CC[C@]2([C@@H]3CC[C@@H]([C@]3(CC[C@H]2O)C)[C@H](C)/C=C/CC(C)C)O

InChI

InChI=1S/C27H42O3/c1-18(2)7-6-8-20(4)23-11-12-24-26(23,5)15-14-25(29)27(24,30)16-13-21-17-22(28)10-9-19(21)3/h6,8-10,17-18,20,23-25,28-30H,7,11-16H2,1-5H3/b8-6+/t20-,23-,24-,25-,26-,27-/m1/s1

InChIKey

COOUMQUTYQFZRV-PDBPPBDZSA-N

Compound name

(1R,3aR,4R,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene-4,5-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]+	415.32068	207.2
[M+Na]+	437.30262	210.2
[M-H]-	413.30612	209.2
[M+NH4]+	432.34722	222.8
[M+K]+	453.27656	204.0
[M+H-H2O]+	397.31066	202.0
[M+HCOO]-	459.31160	215.9
[M+CH3COO]-	473.32725	224.0
[M+Na-2H]-	435.28807	200.8
[M]+	414.31285	204.1
[M]-	414.31395	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

207.2

[M+Na]+

437.30262

210.2

[M-H]-

413.30612

209.2

[M+NH4]+

432.34722

222.8

[M+K]+

453.27656

204.0

[M+H-H2O]+

397.31066

202.0

[M+HCOO]-

459.31160

215.9

[M+CH3COO]-

473.32725

224.0

[M+Na-2H]-

435.28807

200.8

[M]+

414.31285

204.1

[M]-

414.31395

204.1

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

Chembl4854831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe