PubChemLite - Nsc679814 (C34H52N4O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N(C)C(=O)C12C3C4(C1(C5C2(C3(C54C(=O)N(C)C(C)(C)C)C(=O)O)C(=O)N(C)C(C)(C)C)C(=O)O)C(=O)N(C)C(C)(C)C

InChI

InChI=1S/C34H52N4O8/c1-25(2,3)35(13)19(39)29-17-31(21(41)37(15)27(7,8)9)32(22(42)38(16)28(10,11)12)18(33(29,31)23(43)44)30(29,34(17,32)24(45)46)20(40)36(14)26(4,5)6/h17-18H,1-16H3,(H,43,44)(H,45,46)

InChIKey

FEPBPPURYMFXIJ-UHFFFAOYSA-N

Compound name

2,3,6,7-tetrakis[tert-butyl(methyl)carbamoyl]cubane-1,4-dicarboxylic 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]+	645.38582	317.0
[M+Na]+	667.36776	308.7
[M-H]-	643.37126	317.8
[M+NH4]+	662.41236	309.1
[M+K]+	683.34170	315.6
[M+H-H2O]+	627.37580	304.7
[M+HCOO]-	689.37674	301.8
[M+CH3COO]-	703.39239	286.0
[M+Na-2H]-	665.35321	295.2
[M]+	644.37799	333.5
[M]-	644.37909	333.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.38582

317.0

[M+Na]+

667.36776

308.7

[M-H]-

643.37126

317.8

[M+NH4]+

662.41236

309.1

[M+K]+

683.34170

315.6

[M+H-H2O]+

627.37580

304.7

[M+HCOO]-

689.37674

301.8

[M+CH3COO]-

703.39239

286.0

[M+Na-2H]-

665.35321

295.2

[M]+

644.37799

333.5

[M]-

644.37909

333.5

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

Nsc679814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe