PubChemLite - Nicasterol (C29H48O)

Structural Information

Molecular Formula

SMILES

CC[C@H]1[C@@H](C1(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/C29H48O/c1-7-22-26(27(22,3)4)16-18(2)23-10-11-24-21-9-8-19-17-20(30)12-14-28(19,5)25(21)13-15-29(23,24)6/h8,18,20-26,30H,7,9-17H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26+,28+,29-/m1/s1

InChIKey

HRNVWBIKQMSFHI-XWFIMXOTSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-1-[(1S,3S)-3-ethyl-2,2-dimethylcyclopropyl]propan-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]+	413.37778	204.4
[M+Na]+	435.35972	209.2
[M-H]-	411.36322	209.8
[M+NH4]+	430.40432	220.1
[M+K]+	451.33366	203.5
[M+H-H2O]+	395.36776	198.6
[M+HCOO]-	457.36870	208.0
[M+CH3COO]-	471.38435	210.6
[M+Na-2H]-	433.34517	199.2
[M]+	412.36995	201.5
[M]-	412.37105	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

204.4

[M+Na]+

435.35972

209.2

[M-H]-

411.36322

209.8

[M+NH4]+

430.40432

220.1

[M+K]+

451.33366

203.5

[M+H-H2O]+

395.36776

198.6

[M+HCOO]-

457.36870

208.0

[M+CH3COO]-

471.38435

210.6

[M+Na-2H]-

433.34517

199.2

[M]+

412.36995

201.5

[M]-

412.37105

201.5

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

Nicasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe