PubChemLite - Dehydroconicasterol (C29H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O

InChI

InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20,23-24,26-27,30H,3,5,8-17H2,1-2,4,6-7H3/t20-,23-,24+,26+,27+,28-,29+/m1/s1

InChIKey

RJRCACRXYJZOGV-RVDGZHJVSA-N

Compound name

(3S,5R,9R,10R,13R,17R)-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[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	209.6
[M+Na]+	433.34408	210.9
[M-H]-	409.34758	210.9
[M+NH4]+	428.38868	228.1
[M+K]+	449.31802	203.4
[M+H-H2O]+	393.35212	203.5
[M+HCOO]-	455.35306	212.4
[M+CH3COO]-	469.36871	231.9
[M+Na-2H]-	431.32953	201.1
[M]+	410.35431	201.5
[M]-	410.35541	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

209.6

[M+Na]+

433.34408

210.9

[M-H]-

409.34758

210.9

[M+NH4]+

428.38868

228.1

[M+K]+

449.31802

203.4

[M+H-H2O]+

393.35212

203.5

[M+HCOO]-

455.35306

212.4

[M+CH3COO]-

469.36871

231.9

[M+Na-2H]-

431.32953

201.1

[M]+

410.35431

201.5

[M]-

410.35541

201.5

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

Dehydroconicasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe