Nsc634702 (C30H46O10)

Structural Information

Molecular Formula

SMILES

CC12C(C(=O)C(C1(C(C(=O)C2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C30H46O10/c1-25(2,3)37-21(33)15-19(31)16(22(34)38-26(4,5)6)30(14)18(24(36)40-28(10,11)12)20(32)17(29(15,30)13)23(35)39-27(7,8)9/h15-18H,1-14H3

InChIKey

XZXUAFLQYXZOMX-UHFFFAOYSA-N

Compound name

tetratert-butyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-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]+	567.316376	230.0
[M+Na]+	589.298318	241.1
[M-H]-	565.301824	242.5
[M+NH4]+	584.342923	249.9
[M+K]+	605.272258	240.8
[M+H-H2O]+	549.306360	228.5
[M+HCOO]-	611.307301	247.5
[M+CH3COO]-	625.322951	253.4
[M+Na-2H]-	587.283766	220.8
[M]+	566.30855142	239.4
[M]-	566.30964858	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.316376

230.0

[M+Na]+

589.298318

241.1

[M-H]-

565.301824

242.5

[M+NH4]+

584.342923

249.9

[M+K]+

605.272258

240.8

[M+H-H2O]+

549.306360

228.5

[M+HCOO]-

611.307301

247.5

[M+CH3COO]-

625.322951

253.4

[M+Na-2H]-

587.283766

220.8

[M]+

566.30855142

239.4

[M]-

566.30964858

239.4

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

Nsc634702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe