PubChemLite - 1043-10-3 (C20H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1

InChIKey

UBIBSXMTVJAYTQ-OWLVHUDESA-N

Compound name

(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	319.22676	178.5
[M+Na]+	341.20870	185.3
[M-H]-	317.21220	180.8
[M+NH4]+	336.25330	202.6
[M+K]+	357.18264	179.1
[M+H-H2O]+	301.21674	173.3
[M+HCOO]-	363.21768	186.4
[M+CH3COO]-	377.23333	187.5
[M+Na-2H]-	339.19415	179.5
[M]+	318.21893	172.2
[M]-	318.22003	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

178.5

[M+Na]+

341.20870

185.3

[M-H]-

317.21220

180.8

[M+NH4]+

336.25330

202.6

[M+K]+

357.18264

179.1

[M+H-H2O]+

301.21674

173.3

[M+HCOO]-

363.21768

186.4

[M+CH3COO]-

377.23333

187.5

[M+Na-2H]-

339.19415

179.5

[M]+

318.21893

172.2

[M]-

318.22003

172.2

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

1043-10-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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