PubChemLite - 9,10-secocholesta-5(10),6,8-triene-3,25-diol (C27H44O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)O)/C=C/C2=CCC[C@]3(C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C

InChI

InChI=1S/C27H44O2/c1-19-9-6-12-25(28)22(19)14-13-21-11-8-18-27(5)23(15-16-24(21)27)20(2)10-7-17-26(3,4)29/h11,13-14,20,23-25,28-29H,6-10,12,15-18H2,1-5H3/b14-13+/t20-,23-,24?,25?,27-/m1/s1

InChIKey

REBCKWLPJGCBRY-GYDNJJFKSA-N

Compound name

2-[(E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-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	206.9
[M+Na]+	423.32336	208.1
[M-H]-	399.32686	209.3
[M+NH4]+	418.36796	221.5
[M+K]+	439.29730	201.8
[M+H-H2O]+	383.33140	201.0
[M+HCOO]-	445.33234	214.9
[M+CH3COO]-	459.34799	223.3
[M+Na-2H]-	421.30881	201.2
[M]+	400.33359	201.9
[M]-	400.33469	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

206.9

[M+Na]+

423.32336

208.1

[M-H]-

399.32686

209.3

[M+NH4]+

418.36796

221.5

[M+K]+

439.29730

201.8

[M+H-H2O]+

383.33140

201.0

[M+HCOO]-

445.33234

214.9

[M+CH3COO]-

459.34799

223.3

[M+Na-2H]-

421.30881

201.2

[M]+

400.33359

201.9

[M]-

400.33469

201.9

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

9,10-secocholesta-5(10),6,8-triene-3,25-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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