PubChemLite - Conicasterol b (C29H44O)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC=C2[C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4=C)O)C)C

InChI

InChI=1S/C29H44O/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/h10,13-14,18-20,23-24,27,30H,5,8-9,11-12,15-17H2,1-4,6-7H3/t19-,20-,23-,24+,27+,28-,29+/m1/s1

InChIKey

ROFASVKEULJYHH-CIKAEWNBSA-N

Compound name

(3S,5R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[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]+	409.34648	208.8
[M+Na]+	431.32842	211.8
[M-H]-	407.33192	211.1
[M+NH4]+	426.37302	227.7
[M+K]+	447.30236	204.7
[M+H-H2O]+	391.33646	202.4
[M+HCOO]-	453.33740	214.5
[M+CH3COO]-	467.35305	231.8
[M+Na-2H]-	429.31387	202.2
[M]+	408.33865	204.4
[M]-	408.33975	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.34648

208.8

[M+Na]+

431.32842

211.8

[M-H]-

407.33192

211.1

[M+NH4]+

426.37302

227.7

[M+K]+

447.30236

204.7

[M+H-H2O]+

391.33646

202.4

[M+HCOO]-

453.33740

214.5

[M+CH3COO]-

467.35305

231.8

[M+Na-2H]-

429.31387

202.2

[M]+

408.33865

204.4

[M]-

408.33975

204.4

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

Conicasterol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe