CID 386910

Nsc679811

Structural Information

Molecular Formula
C31H44N2O4
SMILES
CC(C)N(C(C)C)C(=O)C12C3(C4C1(C5C4(C3C25C(=O)C(C)(C)C)C#N)C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChI
InChI=1S/C31H44N2O4/c1-15(2)33(16(3)4)23(37)31-28(20(34)24(5,6)7)17-27(14-32)18(28)30(31,22(36)26(11,12)13)19(27)29(17,31)21(35)25(8,9)10/h15-19H,1-13H3
InChIKey
HACXXDNMYQPGGH-UHFFFAOYSA-N
Compound name
4-cyano-2,6,8-tris(2,2-dimethylpropanoyl)-N,N-di(propan-2-yl)cubane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.3301 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.33738 271.6
[M+Na]+ 531.31932 268.0
[M-H]- 507.32282 274.0
[M+NH4]+ 526.36392 265.2
[M+K]+ 547.29326 272.9
[M+H-H2O]+ 491.32736 259.9
[M+HCOO]- 553.32830 266.6
[M+CH3COO]- 567.34395 277.8
[M+Na-2H]- 529.30477 259.4
[M]+ 508.32955 286.6
[M]- 508.33065 286.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.