PubChemLite - 4alpha-methylzymosterol (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C

InChI

InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1

InChIKey

FOUJWBXBKVVHCJ-YIJYGBTNSA-N

Compound name

(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	399.36214	207.5
[M+Na]+	421.34408	209.4
[M-H]-	397.34758	209.1
[M+NH4]+	416.38868	226.8
[M+K]+	437.31802	202.1
[M+H-H2O]+	381.35212	201.1
[M+HCOO]-	443.35306	211.6
[M+CH3COO]-	457.36871	228.2
[M+Na-2H]-	419.32953	200.5
[M]+	398.35431	200.3
[M]-	398.35541	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

207.5

[M+Na]+

421.34408

209.4

[M-H]-

397.34758

209.1

[M+NH4]+

416.38868

226.8

[M+K]+

437.31802

202.1

[M+H-H2O]+

381.35212

201.1

[M+HCOO]-

443.35306

211.6

[M+CH3COO]-

457.36871

228.2

[M+Na-2H]-

419.32953

200.5

[M]+

398.35431

200.3

[M]-

398.35541

200.3

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

4alpha-methylzymosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe