PubChemLite - Ns00117692 (C21H26O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3=CC(=C(C=C3[C@H]1CC[C@]4([C@H]2CC[C@]4(C#C)O)C)O)O

InChI

InChI=1S/C21H26O3/c1-4-21(24)10-7-18-19(2)8-5-13-11-16(22)17(23)12-14(13)15(19)6-9-20(18,21)3/h1,11-12,15,18,22-24H,5-10H2,2-3H3/t15-,18+,19-,20+,21+/m1/s1

InChIKey

SYRDZWUTDZQTTL-PQLHGUBISA-N

Compound name

(8R,9S,13S,14S,17R)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,3,17-triol

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]+	327.19548	185.9
[M+Na]+	349.17742	198.9
[M-H]-	325.18092	187.1
[M+NH4]+	344.22202	207.1
[M+K]+	365.15136	184.6
[M+H-H2O]+	309.18546	175.9
[M+HCOO]-	371.18640	191.1
[M+CH3COO]-	385.20205	193.9
[M+Na-2H]-	347.16287	187.0
[M]+	326.18765	176.9
[M]-	326.18875	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19548

185.9

[M+Na]+

349.17742

198.9

[M-H]-

325.18092

187.1

[M+NH4]+

344.22202

207.1

[M+K]+

365.15136

184.6

[M+H-H2O]+

309.18546

175.9

[M+HCOO]-

371.18640

191.1

[M+CH3COO]-

385.20205

193.9

[M+Na-2H]-

347.16287

187.0

[M]+

326.18765

176.9

[M]-

326.18875

176.9

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

Ns00117692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe