137694-17-8 (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2C[C@@H]([C@H](C3)C(=C)C4)O)C(=O)O)C=O)C(=O)O

InChI

InChI=1S/C20H26O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

InChIKey

ABTNJGAZZKYLLD-SQLMURCQSA-N

Compound name

(1R,2S,3S,4R,8R,9R,11S,12R)-8-formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic 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]+	363.180216	185.0
[M+Na]+	385.162158	190.6
[M-H]-	361.165664	185.1
[M+NH4]+	380.206763	207.8
[M+K]+	401.136098	185.2
[M+H-H2O]+	345.170200	183.3
[M+HCOO]-	407.171141	191.0
[M+CH3COO]-	421.186791	211.0
[M+Na-2H]-	383.147606	183.4
[M]+	362.17239142	181.1
[M]-	362.17348858	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.180216

185.0

[M+Na]+

385.162158

190.6

[M-H]-

361.165664

185.1

[M+NH4]+

380.206763

207.8

[M+K]+

401.136098

185.2

[M+H-H2O]+

345.170200

183.3

[M+HCOO]-

407.171141

191.0

[M+CH3COO]-

421.186791

211.0

[M+Na-2H]-

383.147606

183.4

[M]+

362.17239142

181.1

[M]-

362.17348858

181.1

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

137694-17-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe