CID 382217

Nsc669674

Structural Information

Molecular Formula
C18H28N2O5
SMILES
COC(=O)C(CC12CC3CC(C1)CC(C3)C2)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C18H28N2O5/c1-25-17(24)14(20-16(23)13(19)5-15(21)22)9-18-6-10-2-11(7-18)4-12(3-10)8-18/h10-14H,2-9,19H2,1H3,(H,20,23)(H,21,22)
InChIKey
QSLZIGAHAQCYFC-UHFFFAOYSA-N
Compound name
4-[[3-(1-adamantyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.19983 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20711 183.5
[M+Na]+ 375.18905 179.9
[M-H]- 351.19255 174.7
[M+NH4]+ 370.23365 200.8
[M+K]+ 391.16299 179.6
[M+H-H2O]+ 335.19709 178.5
[M+HCOO]- 397.19803 184.6
[M+CH3COO]- 411.21368 223.7
[M+Na-2H]- 373.17450 187.5
[M]+ 352.19928 183.0
[M]- 352.20038 183.0
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.