PubChemLite - Astrogorgiadiol b (C27H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1

InChIKey

RAIDHOLJIAWOMY-DKQGWWAXSA-N

Compound name

(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-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]+	401.34142	206.7
[M+Na]+	423.32336	208.8
[M-H]-	399.32686	209.7
[M+NH4]+	418.36796	221.5
[M+K]+	439.29730	202.9
[M+H-H2O]+	383.33140	200.3
[M+HCOO]-	445.33234	216.5
[M+CH3COO]-	459.34799	225.9
[M+Na-2H]-	421.30881	198.9
[M]+	400.33359	204.1
[M]-	400.33469	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

206.7

[M+Na]+

423.32336

208.8

[M-H]-

399.32686

209.7

[M+NH4]+

418.36796

221.5

[M+K]+

439.29730

202.9

[M+H-H2O]+

383.33140

200.3

[M+HCOO]-

445.33234

216.5

[M+CH3COO]-

459.34799

225.9

[M+Na-2H]-

421.30881

198.9

[M]+

400.33359

204.1

[M]-

400.33469

204.1

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

Astrogorgiadiol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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