PubChemLite - 114753-65-0 (C24H34O9)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)OC(=O)C)OC(=O)C)C)CO

InChI

InChI=1S/C24H34O9/c1-12(2)7-18(28)32-16-9-23(10-25)17(8-13(16)3)33-21-19(30-14(4)26)20(31-15(5)27)22(23,6)24(21)11-29-24/h8,12,16-17,19-21,25H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24?/m0/s1

InChIKey

ZTSXGHQXQTWINZ-GOLADLMOSA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S)-10,11-diacetyloxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

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]+	467.22756	203.4
[M+Na]+	489.20950	209.7
[M-H]-	465.21300	209.1
[M+NH4]+	484.25410	213.9
[M+K]+	505.18344	211.7
[M+H-H2O]+	449.21754	201.7
[M+HCOO]-	511.21848	208.4
[M+CH3COO]-	525.23413	236.0
[M+Na-2H]-	487.19495	203.8
[M]+	466.21973	215.1
[M]-	466.22083	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.22756

203.4

[M+Na]+

489.20950

209.7

[M-H]-

465.21300

209.1

[M+NH4]+

484.25410

213.9

[M+K]+

505.18344

211.7

[M+H-H2O]+

449.21754

201.7

[M+HCOO]-

511.21848

208.4

[M+CH3COO]-

525.23413

236.0

[M+Na-2H]-

487.19495

203.8

[M]+

466.21973

215.1

[M]-

466.22083

215.1

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

114753-65-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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