PubChemLite - Nsc672129 (C23H26O10)

Structural Information

Molecular Formula

SMILES

COC(=O)CC1(C(C(C(=O)C(C1C(=O)OC)C(=O)OC)C(=O)OC)/C=C/C2=CC=CC=C2)O

InChI

InChI=1S/C23H26O10/c1-30-15(24)12-23(29)14(11-10-13-8-6-5-7-9-13)16(20(26)31-2)19(25)17(21(27)32-3)18(23)22(28)33-4/h5-11,14,16-18,29H,12H2,1-4H3/b11-10+

InChIKey

CUDIUPXQNWSEJI-ZHACJKMWSA-N

Compound name

trimethyl 6-hydroxy-6-(2-methoxy-2-oxoethyl)-3-oxo-5-[(E)-2-phenylethenyl]cyclohexane-1,2,4-tricarboxylate

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]+	463.15988	198.2
[M+Na]+	485.14182	202.3
[M-H]-	461.14532	202.7
[M+NH4]+	480.18642	207.5
[M+K]+	501.11576	202.8
[M+H-H2O]+	445.14986	191.4
[M+HCOO]-	507.15080	212.8
[M+CH3COO]-	521.16645	230.8
[M+Na-2H]-	483.12727	194.0
[M]+	462.15205	204.5
[M]-	462.15315	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15988

198.2

[M+Na]+

485.14182

202.3

[M-H]-

461.14532

202.7

[M+NH4]+

480.18642

207.5

[M+K]+

501.11576

202.8

[M+H-H2O]+

445.14986

191.4

[M+HCOO]-

507.15080

212.8

[M+CH3COO]-

521.16645

230.8

[M+Na-2H]-

483.12727

194.0

[M]+

462.15205

204.5

[M]-

462.15315

204.5

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

Nsc672129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe