CID 386914

Nsc679815

Structural Information

Molecular Formula
C18H19NO9
SMILES
CC(C)(C)N(C)C(=O)C12C3(C4C1(C5C4(C3C25C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C18H19NO9/c1-13(2,3)19(4)8(20)18-15(10(23)24)5-14(9(21)22)6(15)17(18,12(27)28)7(14)16(5,18)11(25)26/h5-7H,1-4H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey
ZEPFVKBECFBXLF-UHFFFAOYSA-N
Compound name
2-[tert-butyl(methyl)carbamoyl]cubane-1,3,5,7-tetracarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.106 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11328 271.7
[M+Na]+ 416.09522 267.1
[M-H]- 392.09872 272.7
[M+NH4]+ 411.13982 264.3
[M+K]+ 432.06916 271.9
[M+H-H2O]+ 376.10326 260.0
[M+HCOO]- 438.10420 267.0
[M+CH3COO]- 452.11985 269.5
[M+Na-2H]- 414.08067 259.4
[M]+ 393.10545 289.5
[M]- 393.10655 289.5
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.