PubChemLite - Clavirolide b (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@@H]3C(=C(C(=O)O2)C)CC[C@]3(C/C=C(/CC(=O)C1)\C)C

InChI

InChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h5,13,17-18H,6-11H2,1-4H3/b12-5+/t13-,17-,18+,20-/m1/s1

InChIKey

ONFCMUHTPSEVNW-HINOFURSSA-N

Compound name

(1R,3S,7E,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-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]+	317.21114	173.2
[M+Na]+	339.19308	180.5
[M-H]-	315.19658	176.0
[M+NH4]+	334.23768	190.7
[M+K]+	355.16702	178.2
[M+H-H2O]+	299.20112	171.7
[M+HCOO]-	361.20206	186.3
[M+CH3COO]-	375.21771	206.5
[M+Na-2H]-	337.17853	172.3
[M]+	316.20331	170.2
[M]-	316.20441	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

173.2

[M+Na]+

339.19308

180.5

[M-H]-

315.19658

176.0

[M+NH4]+

334.23768

190.7

[M+K]+

355.16702

178.2

[M+H-H2O]+

299.20112

171.7

[M+HCOO]-

361.20206

186.3

[M+CH3COO]-

375.21771

206.5

[M+Na-2H]-

337.17853

172.3

[M]+

316.20331

170.2

[M]-

316.20441

170.2

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

Clavirolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe