PubChemLite - 4a-formyl-5a-cholesta-8-en-3b-ol (C28H46O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C

InChI

InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1

InChIKey

MHYWFGFPMGLYBL-GYISYUOESA-N

Compound name

(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde

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]+	415.35708	210.4
[M+Na]+	437.33902	212.0
[M-H]-	413.34252	211.9
[M+NH4]+	432.38362	228.9
[M+K]+	453.31296	205.5
[M+H-H2O]+	397.34706	204.0
[M+HCOO]-	459.34800	214.6
[M+CH3COO]-	473.36365	230.9
[M+Na-2H]-	435.32447	203.7
[M]+	414.34925	204.8
[M]-	414.35035	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.35708

210.4

[M+Na]+

437.33902

212.0

[M-H]-

413.34252

211.9

[M+NH4]+

432.38362

228.9

[M+K]+

453.31296

205.5

[M+H-H2O]+

397.34706

204.0

[M+HCOO]-

459.34800

214.6

[M+CH3COO]-

473.36365

230.9

[M+Na-2H]-

435.32447

203.7

[M]+

414.34925

204.8

[M]-

414.35035

204.8

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

4a-formyl-5a-cholesta-8-en-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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