PubChemLite - Fusoxypene b (C25H40)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]2[C@]13[C@@]2([C@@H]4C[C@@H]5[C@@H](CC[C@]5(C[C@H]4C(=C)CC3)C)C(C)C)C

InChI

InChI=1S/C25H40/c1-15(2)18-10-11-23(5)14-19-16(3)9-12-25-17(4)7-8-22(25)24(25,6)21(19)13-20(18)23/h15,17-22H,3,7-14H2,1-2,4-6H3/t17-,18+,19+,20-,21-,22-,23+,24-,25-/m1/s1

InChIKey

IDOGVORUULFTNQ-MRULKJKZSA-N

Compound name

(1R,2R,3R,6R,7R,11R,13S,16S,17R)-2,6,13-trimethyl-10-methylidene-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane

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]+	341.32028	183.1
[M+Na]+	363.30222	188.9
[M-H]-	339.30572	190.3
[M+NH4]+	358.34682	203.0
[M+K]+	379.27616	182.6
[M+H-H2O]+	323.31026	179.3
[M+HCOO]-	385.31120	190.0
[M+CH3COO]-	399.32685	191.2
[M+Na-2H]-	361.28767	178.9
[M]+	340.31245	178.1
[M]-	340.31355	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.32028

183.1

[M+Na]+

363.30222

188.9

[M-H]-

339.30572

190.3

[M+NH4]+

358.34682

203.0

[M+K]+

379.27616

182.6

[M+H-H2O]+

323.31026

179.3

[M+HCOO]-

385.31120

190.0

[M+CH3COO]-

399.32685

191.2

[M+Na-2H]-

361.28767

178.9

[M]+

340.31245

178.1

[M]-

340.31355

178.1

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

Fusoxypene b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe