PubChemLite - K 76 carboxylate (C23H30O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)C=O)C(=O)O)O)(C[C@H]([C@H](C2(C)C)O)O)C

InChI

InChI=1S/C23H30O7/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12(20(28)29)14(10-24)18(13)30-23/h7,10-11,16-17,19,25-27H,5-6,8-9H2,1-4H3,(H,28,29)/t11-,16-,17+,19-,22+,23-/m1/s1

InChIKey

FXPGXEFCMZHWPO-DXORJMCXSA-N

Compound name

(2R,3S,4aS,7R,8R,8aS)-7'-formyl-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-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]+	419.20644	195.5
[M+Na]+	441.18838	203.5
[M-H]-	417.19188	198.3
[M+NH4]+	436.23298	212.6
[M+K]+	457.16232	200.2
[M+H-H2O]+	401.19642	192.0
[M+HCOO]-	463.19736	201.2
[M+CH3COO]-	477.21301	222.3
[M+Na-2H]-	439.17383	195.4
[M]+	418.19861	194.9
[M]-	418.19971	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

195.5

[M+Na]+

441.18838

203.5

[M-H]-

417.19188

198.3

[M+NH4]+

436.23298

212.6

[M+K]+

457.16232

200.2

[M+H-H2O]+

401.19642

192.0

[M+HCOO]-

463.19736

201.2

[M+CH3COO]-

477.21301

222.3

[M+Na-2H]-

439.17383

195.4

[M]+

418.19861

194.9

[M]-

418.19971

194.9

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

K 76 carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe