PubChemLite - Nsc625126 (C24H24O16)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C1(C2=C(C3(C(=C(C2(O3)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C24H24O16/c1-32-15(25)9-10(16(26)33-2)22(9,20(30)37-6)14-13(19(29)36-5)23(21(31)38-7)11(17(27)34-3)12(18(28)35-4)24(14,39-8)40-23/h1-8H3

InChIKey

WRQGNQGZJAHJOH-UHFFFAOYSA-N

Compound name

tetramethyl 4-methoxy-5-[1,2,3-tris(methoxycarbonyl)cycloprop-2-en-1-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3,6-tetracarboxylate

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]+	569.11373	204.1
[M+Na]+	591.09567	211.7
[M-H]-	567.09917	211.6
[M+NH4]+	586.14027	257.7
[M+K]+	607.06961	216.9
[M+H-H2O]+	551.10371	207.2
[M+HCOO]-	613.10465	248.1
[M+CH3COO]-	627.12030	250.2
[M+Na-2H]-	589.08112	205.7
[M]+	568.10590	230.2
[M]-	568.10700	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.11373

204.1

[M+Na]+

591.09567

211.7

[M-H]-

567.09917

211.6

[M+NH4]+

586.14027

257.7

[M+K]+

607.06961

216.9

[M+H-H2O]+

551.10371

207.2

[M+HCOO]-

613.10465

248.1

[M+CH3COO]-

627.12030

250.2

[M+Na-2H]-

589.08112

205.7

[M]+

568.10590

230.2

[M]-

568.10700

230.2

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

Nsc625126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe