PubChemLite - Unii-1ezj25pz5x (C29H32O3)

Structural Information

Molecular Formula

SMILES

CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)C(=O)C)C)O

InChI

InChI=1S/C29H32O3/c1-4-14-29(32)15-13-26-24-11-9-21-16-22(31)10-12-23(21)27(24)25(17-28(26,29)3)20-7-5-19(6-8-20)18(2)30/h5-8,16,24-26,32H,9-13,15,17H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1

InChIKey

OPKMKRUFBKTTRF-GCNJZUOMSA-N

Compound name

(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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]+	429.24242	214.2
[M+Na]+	451.22436	224.6
[M-H]-	427.22786	218.5
[M+NH4]+	446.26896	230.0
[M+K]+	467.19830	209.0
[M+H-H2O]+	411.23240	200.9
[M+HCOO]-	473.23334	218.4
[M+CH3COO]-	487.24899	219.9
[M+Na-2H]-	449.20981	209.6
[M]+	428.23459	204.3
[M]-	428.23569	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.24242

214.2

[M+Na]+

451.22436

224.6

[M-H]-

427.22786

218.5

[M+NH4]+

446.26896

230.0

[M+K]+

467.19830

209.0

[M+H-H2O]+

411.23240

200.9

[M+HCOO]-

473.23334

218.4

[M+CH3COO]-

487.24899

219.9

[M+Na-2H]-

449.20981

209.6

[M]+

428.23459

204.3

[M]-

428.23569

204.3

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

Unii-1ezj25pz5x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe