PubChemLite - Nsc679813 (C31H44N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)N(C(C)C)C(=O)C12C3(C4C1(C5C4(C3C25C(=O)OC(C)(C)C)C#N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C31H44N2O7/c1-15(2)33(16(3)4)20(34)31-28(21(35)38-24(5,6)7)17-27(14-32)18(28)30(31,23(37)40-26(11,12)13)19(27)29(17,31)22(36)39-25(8,9)10/h15-19H,1-13H3

InChIKey

KQHPGQOLALKUDE-UHFFFAOYSA-N

Compound name

tritert-butyl 7-cyano-2-[di(propan-2-yl)carbamoyl]cubane-1,3,5-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]+	557.32218	274.3
[M+Na]+	579.30412	269.7
[M-H]-	555.30762	276.4
[M+NH4]+	574.34872	267.0
[M+K]+	595.27806	275.7
[M+H-H2O]+	539.31216	262.4
[M+HCOO]-	601.31310	269.1
[M+CH3COO]-	615.32875	278.8
[M+Na-2H]-	577.28957	262.3
[M]+	556.31435	290.0
[M]-	556.31545	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.32218

274.3

[M+Na]+

579.30412

269.7

[M-H]-

555.30762

276.4

[M+NH4]+

574.34872

267.0

[M+K]+

595.27806

275.7

[M+H-H2O]+

539.31216

262.4

[M+HCOO]-

601.31310

269.1

[M+CH3COO]-

615.32875

278.8

[M+Na-2H]-

577.28957

262.3

[M]+

556.31435

290.0

[M]-

556.31545

290.0

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

Nsc679813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe