PubChemLite - Dtxsid30871947 (C22H32O7)

Structural Information

Molecular Formula

SMILES

CC1C(CC2(C(C1(CC(C3=COC=C3)O)C=O)CCC(C2(C)O)O)C)OC(=O)C

InChI

InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3

InChIKey

ZOWKQQIGQBVKSV-UHFFFAOYSA-N

Compound name

[4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate

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]+	409.22208	193.6
[M+Na]+	431.20402	198.7
[M-H]-	407.20752	197.0
[M+NH4]+	426.24862	209.7
[M+K]+	447.17796	197.3
[M+H-H2O]+	391.21206	190.2
[M+HCOO]-	453.21300	202.5
[M+CH3COO]-	467.22865	218.3
[M+Na-2H]-	429.18947	192.8
[M]+	408.21425	194.2
[M]-	408.21535	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.22208

193.6

[M+Na]+

431.20402

198.7

[M-H]-

407.20752

197.0

[M+NH4]+

426.24862

209.7

[M+K]+

447.17796

197.3

[M+H-H2O]+

391.21206

190.2

[M+HCOO]-

453.21300

202.5

[M+CH3COO]-

467.22865

218.3

[M+Na-2H]-

429.18947

192.8

[M]+

408.21425

194.2

[M]-

408.21535

194.2

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

Dtxsid30871947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe