PubChemLite - Omtriptolide (C24H28O9)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OC(=O)CCC(=O)O)O7)COC6=O)C

InChI

InChI=1S/C24H28O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26)/t13-,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1

InChIKey

HROMYAWHLUOUPY-AHCCQAQQSA-N

Compound name

4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid

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]+	461.18062	197.1
[M+Na]+	483.16256	199.0
[M-H]-	459.16606	202.5
[M+NH4]+	478.20716	196.2
[M+K]+	499.13650	206.6
[M+H-H2O]+	443.17060	195.8
[M+HCOO]-	505.17154	189.6
[M+CH3COO]-	519.18719	199.3
[M+Na-2H]-	481.14801	196.5
[M]+	460.17279	208.3
[M]-	460.17389	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18062

197.1

[M+Na]+

483.16256

199.0

[M-H]-

459.16606

202.5

[M+NH4]+

478.20716

196.2

[M+K]+

499.13650

206.6

[M+H-H2O]+

443.17060

195.8

[M+HCOO]-

505.17154

189.6

[M+CH3COO]-

519.18719

199.3

[M+Na-2H]-

481.14801

196.5

[M]+

460.17279

208.3

[M]-

460.17389

208.3

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

Omtriptolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe