PubChemLite - Ns00117579 (C20H30O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3C[C@H]1C=CC[C@]2(C3(C)C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C20H30O7/c1-18(2)10-6-8-19(3)11(9-10)5-4-7-20(18,19)27-17-14(23)12(21)13(22)15(26-17)16(24)25/h4-5,10-15,17,21-23H,6-9H2,1-3H3,(H,24,25)/t10-,11-,12+,13+,14-,15+,17?,19+,20-/m1/s1

InChIKey

OJKXFVCQUKJUAU-MUXJQBHZSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,3R,7S,8S)-2,2,8-trimethyl-3-tricyclo[5.3.1.03,8]undec-5-enyl]oxy]oxane-2-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]+	383.20644	187.8
[M+Na]+	405.18838	190.9
[M-H]-	381.19188	184.3
[M+NH4]+	400.23298	205.8
[M+K]+	421.16232	189.5
[M+H-H2O]+	365.19642	181.5
[M+HCOO]-	427.19736	185.3
[M+CH3COO]-	441.21301	218.7
[M+Na-2H]-	403.17383	193.3
[M]+	382.19861	187.9
[M]-	382.19971	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.20644

187.8

[M+Na]+

405.18838

190.9

[M-H]-

381.19188

184.3

[M+NH4]+

400.23298

205.8

[M+K]+

421.16232

189.5

[M+H-H2O]+

365.19642

181.5

[M+HCOO]-

427.19736

185.3

[M+CH3COO]-

441.21301

218.7

[M+Na-2H]-

403.17383

193.3

[M]+

382.19861

187.9

[M]-

382.19971

187.9

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

Ns00117579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe