PubChemLite - Calysterol (C29H46O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=C1C(C)C)C[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C29H46O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-19,21-22,24-26,30H,8-16H2,1-6H3/t18-,19-,21+,22+,24-,25+,26+,28+,29-/m1/s1

InChIKey

CPOLWWXFYSOOCH-YKCJVXPMSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(3R)-3-methyl-2-propan-2-ylcyclopropen-1-yl]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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]+	411.36214	202.6
[M+Na]+	433.34408	207.1
[M-H]-	409.34758	208.2
[M+NH4]+	428.38868	216.6
[M+K]+	449.31802	201.0
[M+H-H2O]+	393.35212	196.8
[M+HCOO]-	455.35306	207.2
[M+CH3COO]-	469.36871	209.0
[M+Na-2H]-	431.32953	196.4
[M]+	410.35431	200.1
[M]-	410.35541	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

202.6

[M+Na]+

433.34408

207.1

[M-H]-

409.34758

208.2

[M+NH4]+

428.38868

216.6

[M+K]+

449.31802

201.0

[M+H-H2O]+

393.35212

196.8

[M+HCOO]-

455.35306

207.2

[M+CH3COO]-

469.36871

209.0

[M+Na-2H]-

431.32953

196.4

[M]+

410.35431

200.1

[M]-

410.35541

200.1

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

Calysterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe