PubChemLite - 976-70-5 (C22H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C

InChI

InChI=1S/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

InChIKey

UWBICEKKOYXZRG-WNHSNXHDSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

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]+	343.22676	184.9
[M+Na]+	365.20870	191.0
[M-H]-	341.21220	192.0
[M+NH4]+	360.25330	209.2
[M+K]+	381.18264	185.5
[M+H-H2O]+	325.21674	178.4
[M+HCOO]-	387.21768	193.6
[M+CH3COO]-	401.23333	194.1
[M+Na-2H]-	363.19415	183.8
[M]+	342.21893	178.1
[M]-	342.22003	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

184.9

[M+Na]+

365.20870

191.0

[M-H]-

341.21220

192.0

[M+NH4]+

360.25330

209.2

[M+K]+

381.18264

185.5

[M+H-H2O]+

325.21674

178.4

[M+HCOO]-

387.21768

193.6

[M+CH3COO]-

401.23333

194.1

[M+Na-2H]-

363.19415

183.8

[M]+

342.21893

178.1

[M]-

342.22003

178.1

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

976-70-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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