PubChemLite - 977-32-2 (C22H30O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C

InChI

InChI=1S/C22H30O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,13,16-19H,4-8,10,12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1

InChIKey

ULJOJMSGJSWPSE-BLQWBTBKSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

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	185.2
[M+Na]+	365.20870	190.6
[M-H]-	341.21220	189.6
[M+NH4]+	360.25330	207.2
[M+K]+	381.18264	185.4
[M+H-H2O]+	325.21674	178.5
[M+HCOO]-	387.21768	196.1
[M+CH3COO]-	401.23333	213.9
[M+Na-2H]-	363.19415	184.9
[M]+	342.21893	182.0
[M]-	342.22003	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

185.2

[M+Na]+

365.20870

190.6

[M-H]-

341.21220

189.6

[M+NH4]+

360.25330

207.2

[M+K]+

381.18264

185.4

[M+H-H2O]+

325.21674

178.5

[M+HCOO]-

387.21768

196.1

[M+CH3COO]-

401.23333

213.9

[M+Na-2H]-

363.19415

184.9

[M]+

342.21893

182.0

[M]-

342.22003

182.0

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

977-32-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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