PubChemLite - Bufogargarizin c (C23H30O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)C[C@H]5[C@@]3(CC[C@@H](CC5=O)O)O

InChI

InChI=1S/C23H30O6/c1-21-7-5-16-17(11-18-19(25)10-14(24)4-8-22(16,18)27)23(21,28)9-6-15(21)13-2-3-20(26)29-12-13/h2-3,12,14-18,24,27-28H,4-11H2,1H3/t14-,15+,16-,17+,18+,21+,22-,23-/m0/s1

InChIKey

KCLSVWJRQMZERF-GCQUFVSDSA-N

Compound name

5-[(1S,2S,5S,8S,10R,11S,14R,15R)-2,5,11-trihydroxy-15-methyl-7-oxo-14-tetracyclo[8.7.0.02,8.011,15]heptadecanyl]pyran-2-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]+	403.21150	196.3
[M+Na]+	425.19344	202.3
[M-H]-	401.19694	203.1
[M+NH4]+	420.23804	215.0
[M+K]+	441.16738	198.4
[M+H-H2O]+	385.20148	192.3
[M+HCOO]-	447.20242	203.6
[M+CH3COO]-	461.21807	204.1
[M+Na-2H]-	423.17889	195.4
[M]+	402.20367	189.8
[M]-	402.20477	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

196.3

[M+Na]+

425.19344

202.3

[M-H]-

401.19694

203.1

[M+NH4]+

420.23804

215.0

[M+K]+

441.16738

198.4

[M+H-H2O]+

385.20148

192.3

[M+HCOO]-

447.20242

203.6

[M+CH3COO]-

461.21807

204.1

[M+Na-2H]-

423.17889

195.4

[M]+

402.20367

189.8

[M]-

402.20477

189.8

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

Bufogargarizin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe