132043-65-3 (C19H24O7)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3([C@@H]([C@@H]([C@@H]1O)O)O)OC2=O)C(=C)C5)C(=O)O

InChI

InChI=1S/C19H24O7/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(23)24)17(2,16(25)26-19)13(21)11(20)14(19)22/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)/t8-,9-,10-,11-,12-,13+,14-,17+,18+,19-/m1/s1

InChIKey

PVXFGQIIGNNJHW-GHKTWSAVSA-N

Compound name

(1R,2R,5R,8R,9S,10R,11S,12R,13R,14R)-12,13,14-trihydroxy-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]+	365.159476	180.4
[M+Na]+	387.141418	187.5
[M-H]-	363.144924	182.0
[M+NH4]+	382.186023	203.9
[M+K]+	403.115358	182.6
[M+H-H2O]+	347.149460	180.5
[M+HCOO]-	409.150401	184.9
[M+CH3COO]-	423.166051	189.2
[M+Na-2H]-	385.126866	179.2
[M]+	364.15165142	178.3
[M]-	364.15274858	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.159476

180.4

[M+Na]+

387.141418

187.5

[M-H]-

363.144924

182.0

[M+NH4]+

382.186023

203.9

[M+K]+

403.115358

182.6

[M+H-H2O]+

347.149460

180.5

[M+HCOO]-

409.150401

184.9

[M+CH3COO]-

423.166051

189.2

[M+Na-2H]-

385.126866

179.2

[M]+

364.15165142

178.3

[M]-

364.15274858

178.3

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

132043-65-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe