PubChemLite - Baikalosterol (C28H44O)

Structural Information

Molecular Formula

SMILES

CCC(C=C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H44O/c1-6-20(7-2)9-8-19(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h6,8-10,19-20,22-26,29H,1,7,11-18H2,2-5H3/b9-8+/t19-,20?,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

SUKGHHZYOKXZRR-LZVHCVFPSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E)-5-ethylhepta-3,6-dien-2-yl]-10,13-dimethyl-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]+	397.34648	207.2
[M+Na]+	419.32842	208.4
[M-H]-	395.33192	208.4
[M+NH4]+	414.37302	226.1
[M+K]+	435.30236	200.5
[M+H-H2O]+	379.33646	200.4
[M+HCOO]-	441.33740	211.5
[M+CH3COO]-	455.35305	226.2
[M+Na-2H]-	417.31387	200.6
[M]+	396.33865	198.8
[M]-	396.33975	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.34648

207.2

[M+Na]+

419.32842

208.4

[M-H]-

395.33192

208.4

[M+NH4]+

414.37302

226.1

[M+K]+

435.30236

200.5

[M+H-H2O]+

379.33646

200.4

[M+HCOO]-

441.33740

211.5

[M+CH3COO]-

455.35305

226.2

[M+Na-2H]-

417.31387

200.6

[M]+

396.33865

198.8

[M]-

396.33975

198.8

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

Baikalosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe