CID 369206

Nsc640912

Structural Information

Molecular Formula
C17H20INO5
SMILES
CC(C)N(C(C)C)C(=O)C12C3C4C1(C5C2C3(C45C(=O)O)I)C(=O)O
InChI
InChI=1S/C17H20INO5/c1-5(2)19(6(3)4)11(20)14-9-7-15(14,12(21)22)8-10(14)17(9,18)16(7,8)13(23)24/h5-10H,1-4H3,(H,21,22)(H,23,24)
InChIKey
ROJQONFGDNYZSI-UHFFFAOYSA-N
Compound name
4-[di(propan-2-yl)carbamoyl]-6-iodocubane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.03864 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.04592 250.6
[M+Na]+ 468.02786 245.9
[M-H]- 444.03136 251.1
[M+NH4]+ 463.07246 243.7
[M+K]+ 484.00180 251.6
[M+H-H2O]+ 428.03590 238.1
[M+HCOO]- 490.03684 247.1
[M+CH3COO]- 504.05249 269.3
[M+Na-2H]- 466.01331 236.5
[M]+ 445.03809 267.1
[M]- 445.03919 267.1
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.