PubChemLite - 4,4-dimethyl-14a-formyl-5a-cholesta-8-en-3b-ol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O

InChI

InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1

InChIKey

MKMLAQLNFVFNRK-XQVXCQOBSA-N

Compound name

(3S,10S,13R,14S)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-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]+	443.38835	214.5
[M+Na]+	465.37029	217.7
[M-H]-	441.37379	216.1
[M+NH4]+	460.41489	235.7
[M+K]+	481.34423	211.2
[M+H-H2O]+	425.37833	208.4
[M+HCOO]-	487.37927	218.0
[M+CH3COO]-	501.39492	235.9
[M+Na-2H]-	463.35574	209.5
[M]+	442.38052	210.6
[M]-	442.38162	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

214.5

[M+Na]+

465.37029

217.7

[M-H]-

441.37379

216.1

[M+NH4]+

460.41489

235.7

[M+K]+

481.34423

211.2

[M+H-H2O]+

425.37833

208.4

[M+HCOO]-

487.37927

218.0

[M+CH3COO]-

501.39492

235.9

[M+Na-2H]-

463.35574

209.5

[M]+

442.38052

210.6

[M]-

442.38162

210.6

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

4,4-dimethyl-14a-formyl-5a-cholesta-8-en-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe