PubChemLite - 3758-34-7 (C21H28O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C

InChI

InChI=1S/C21H28O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h5,7,12,16-19,22H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,21+/m1/s1

InChIKey

PQCRZWCSVWBYSC-AGRFSFNASA-N

Compound name

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-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]+	329.21114	180.9
[M+Na]+	351.19308	185.9
[M-H]-	327.19658	184.3
[M+NH4]+	346.23768	201.0
[M+K]+	367.16702	180.6
[M+H-H2O]+	311.20112	174.5
[M+HCOO]-	373.20206	192.1
[M+CH3COO]-	387.21771	189.9
[M+Na-2H]-	349.17853	180.7
[M]+	328.20331	177.4
[M]-	328.20441	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.21114

180.9

[M+Na]+

351.19308

185.9

[M-H]-

327.19658

184.3

[M+NH4]+

346.23768

201.0

[M+K]+

367.16702

180.6

[M+H-H2O]+

311.20112

174.5

[M+HCOO]-

373.20206

192.1

[M+CH3COO]-

387.21771

189.9

[M+Na-2H]-

349.17853

180.7

[M]+

328.20331

177.4

[M]-

328.20441

177.4

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

3758-34-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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