CID 28281

Hopantenic acid

Structural Information

Molecular Formula
C10H19NO5
SMILES
CC(C)(CO)[C@H](C(=O)NCCCC(=O)O)O
InChI
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1
InChIKey
SBBDHANTMHIRGW-QMMMGPOBSA-N
Compound name
4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

141
References

22154
Patents

233.12633 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.13361 154.1
[M+Na]+ 256.11555 157.6
[M-H]- 232.11905 149.7
[M+NH4]+ 251.16015 169.2
[M+K]+ 272.08949 156.9
[M+H-H2O]+ 216.12359 149.2
[M+HCOO]- 278.12453 170.1
[M+CH3COO]- 292.14018 187.3
[M+Na-2H]- 254.10100 155.0
[M]+ 233.12578 153.6
[M]- 233.12688 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe