PubChemLite - 534572-67-3 (C27H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C=CC24OCCO4)CCC5=C3C=CC(=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C27H30O3/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/h2-6,8,10,12,14,17,23-25H,7,9,11,13,15-16,18H2,1H3/t23-,24-,25+,26+/m1/s1

InChIKey

BSIINGMJTPRWBF-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-hexahydro-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]+	403.22676	197.9
[M+Na]+	425.20870	203.7
[M-H]-	401.21220	209.1
[M+NH4]+	420.25330	216.0
[M+K]+	441.18264	199.1
[M+H-H2O]+	385.21674	188.8
[M+HCOO]-	447.21768	209.6
[M+CH3COO]-	461.23333	206.9
[M+Na-2H]-	423.19415	198.1
[M]+	402.21893	195.5
[M]-	402.22003	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.22676

197.9

[M+Na]+

425.20870

203.7

[M-H]-

401.21220

209.1

[M+NH4]+

420.25330

216.0

[M+K]+

441.18264

199.1

[M+H-H2O]+

385.21674

188.8

[M+HCOO]-

447.21768

209.6

[M+CH3COO]-

461.23333

206.9

[M+Na-2H]-

423.19415

198.1

[M]+

402.21893

195.5

[M]-

402.22003

195.5

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

534572-67-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe