PubChemLite - 138703-93-2 (C19H24O8)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@](C4)(C(=C)[C@H]5O)O)O)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H24O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,16-,17-,18+,19-/m1/s1

InChIKey

JMGSTZUVIHCAAA-VXURTKDUSA-N

Compound name

(1R,2R,4S,5S,7S,8R,9S,10R,11S,12S)-4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic 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]+	381.15441	182.3
[M+Na]+	403.13635	190.1
[M-H]-	379.13985	182.9
[M+NH4]+	398.18095	206.3
[M+K]+	419.11029	185.2
[M+H-H2O]+	363.14439	183.4
[M+HCOO]-	425.14533	185.4
[M+CH3COO]-	439.16098	211.7
[M+Na-2H]-	401.12180	183.2
[M]+	380.14658	181.0
[M]-	380.14768	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.15441

182.3

[M+Na]+

403.13635

190.1

[M-H]-

379.13985

182.9

[M+NH4]+

398.18095

206.3

[M+K]+

419.11029

185.2

[M+H-H2O]+

363.14439

183.4

[M+HCOO]-

425.14533

185.4

[M+CH3COO]-

439.16098

211.7

[M+Na-2H]-

401.12180

183.2

[M]+

380.14658

181.0

[M]-

380.14768

181.0

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

138703-93-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe