PubChemLite - Nymphayol (C25H42O)

Structural Information

Molecular Formula

SMILES

CCCC[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/C25H42O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,5-7,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1

InChIKey

YDLVZJHEMPUSFL-NMQWMWRVSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hexan-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]+	359.33086	196.7
[M+Na]+	381.31280	199.0
[M-H]-	357.31630	198.5
[M+NH4]+	376.35740	217.4
[M+K]+	397.28674	192.2
[M+H-H2O]+	341.32084	189.8
[M+HCOO]-	403.32178	202.7
[M+CH3COO]-	417.33743	203.2
[M+Na-2H]-	379.29825	192.7
[M]+	358.32303	189.5
[M]-	358.32413	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.33086

196.7

[M+Na]+

381.31280

199.0

[M-H]-

357.31630

198.5

[M+NH4]+

376.35740

217.4

[M+K]+

397.28674

192.2

[M+H-H2O]+

341.32084

189.8

[M+HCOO]-

403.32178

202.7

[M+CH3COO]-

417.33743

203.2

[M+Na-2H]-

379.29825

192.7

[M]+

358.32303

189.5

[M]-

358.32413

189.5

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

Nymphayol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe