PubChemLite - Toxicol b, p-qunione deriv. (C36H52O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC(C1CC[C@@]3(C(O2)CC[C@]3(C)C4CC5CC[C@]6(C([C@@]5(C4)C)CC7=C6C(=O)C=CC7=O)C)C)(C)C

InChI

InChI=1S/C36H52O3/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(39-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(37)9-10-26(38)30(24)32/h9-10,22-23,27-29H,8,11-21H2,1-7H3/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-/m0/s1

InChIKey

CVDQWVHFAOFWBK-GRVSLJGQSA-N

Compound name

(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluorene-6,9-dione

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]+	533.39894	231.8
[M+Na]+	555.38088	238.9
[M-H]-	531.38438	241.4
[M+NH4]+	550.42548	255.2
[M+K]+	571.35482	227.1
[M+H-H2O]+	515.38892	223.1
[M+HCOO]-	577.38986	232.8
[M+CH3COO]-	591.40551	236.9
[M+Na-2H]-	553.36633	223.6
[M]+	532.39111	224.2
[M]-	532.39221	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.39894

231.8

[M+Na]+

555.38088

238.9

[M-H]-

531.38438

241.4

[M+NH4]+

550.42548

255.2

[M+K]+

571.35482

227.1

[M+H-H2O]+

515.38892

223.1

[M+HCOO]-

577.38986

232.8

[M+CH3COO]-

591.40551

236.9

[M+Na-2H]-

553.36633

223.6

[M]+

532.39111

224.2

[M]-

532.39221

224.2

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

Toxicol b, p-qunione deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe