CID 386908

Nsc679809

Structural Information

Molecular Formula
C16H19NO5
SMILES
CC(C)(CC(=O)O)NC(=O)C12C3C4C1C5C2C3C45C(=O)OC
InChI
InChI=1S/C16H19NO5/c1-14(2,4-5(18)19)17-12(20)15-6-9-7(15)11-8(15)10(6)16(9,11)13(21)22-3/h6-11H,4H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
WWKVEJNGAUHLSZ-UHFFFAOYSA-N
Compound name
3-[(4-methoxycarbonylcubane-1-carbonyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1263 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13358 241.8
[M+Na]+ 328.11552 239.0
[M-H]- 304.11902 244.3
[M+NH4]+ 323.16012 235.0
[M+K]+ 344.08946 244.1
[M+H-H2O]+ 288.12356 228.2
[M+HCOO]- 350.12450 240.4
[M+CH3COO]- 364.14015 267.3
[M+Na-2H]- 326.10097 232.3
[M]+ 305.12575 260.8
[M]- 305.12685 260.8
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.