PubChemLite - 162784-26-1 (C27H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC24OCCO4)CCC5=C3C=CC(=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C27H32O3/c1-26-13-11-23-22-10-8-21(28-18-19-5-3-2-4-6-19)17-20(22)7-9-24(23)25(26)12-14-27(26)29-15-16-30-27/h2-6,8,10,17,23-25H,7,9,11-16,18H2,1H3/t23-,24-,25+,26+/m1/s1

InChIKey

OAPZVJZTHJRGNF-XPGKHFPBSA-N

Compound name

(8'R,9'S,13'S,14'S)-13'-methyl-3'-phenylmethoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

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]+	405.24242	198.8
[M+Na]+	427.22436	203.6
[M-H]-	403.22786	209.5
[M+NH4]+	422.26896	216.6
[M+K]+	443.19830	199.0
[M+H-H2O]+	387.23240	189.7
[M+HCOO]-	449.23334	208.9
[M+CH3COO]-	463.24899	207.2
[M+Na-2H]-	425.20981	198.0
[M]+	404.23459	194.8
[M]-	404.23569	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.24242

198.8

[M+Na]+

427.22436

203.6

[M-H]-

403.22786

209.5

[M+NH4]+

422.26896

216.6

[M+K]+

443.19830

199.0

[M+H-H2O]+

387.23240

189.7

[M+HCOO]-

449.23334

208.9

[M+CH3COO]-

463.24899

207.2

[M+Na-2H]-

425.20981

198.0

[M]+

404.23459

194.8

[M]-

404.23569

194.9

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

162784-26-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe