PubChemLite - Ns00117514 (C21H32O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O9/c1-19(2)9-4-6-20(3)11(8-9)10(16(25)26)5-7-21(19,20)30-18-14(24)12(22)13(23)15(29-18)17(27)28/h9-15,18,22-24H,4-8H2,1-3H3,(H,25,26)(H,27,28)/t9-,10+,11+,12+,13+,14-,15+,18?,20+,21-/m1/s1

InChIKey

LYYZJNLOBSHXDV-BNMQTBAUSA-N

Compound name

(2S,3S,4S,5R)-6-[[(1R,3R,6S,7S,8S)-6-carboxy-2,2,8-trimethyl-3-tricyclo[5.3.1.03,8]undecanyl]oxy]-3,4,5-trihydroxyoxane-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]+	429.21190	196.3
[M+Na]+	451.19384	197.8
[M-H]-	427.19734	190.7
[M+NH4]+	446.23844	211.4
[M+K]+	467.16778	197.8
[M+H-H2O]+	411.20188	191.3
[M+HCOO]-	473.20282	189.6
[M+CH3COO]-	487.21847	227.1
[M+Na-2H]-	449.17929	199.7
[M]+	428.20407	196.0
[M]-	428.20517	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.21190

196.3

[M+Na]+

451.19384

197.8

[M-H]-

427.19734

190.7

[M+NH4]+

446.23844

211.4

[M+K]+

467.16778

197.8

[M+H-H2O]+

411.20188

191.3

[M+HCOO]-

473.20282

189.6

[M+CH3COO]-

487.21847

227.1

[M+Na-2H]-

449.17929

199.7

[M]+

428.20407

196.0

[M]-

428.20517

196.0

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

Ns00117514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe