CID 119856

29118-61-4

Structural Information

Molecular Formula
C11H19NO7
SMILES
C1C[C@H](N(C1)CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O
InChI
InChI=1S/C11H19NO7/c13-5-8(15)10(17)9(16)7(14)4-12-3-1-2-6(12)11(18)19/h6,8-10,13,15-17H,1-5H2,(H,18,19)/t6-,8+,9+,10+/m0/s1
InChIKey
QQBMYMKLRZUCDK-JZKKDOLYSA-N
Compound name
(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

277.11615 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12343 162.1
[M+Na]+ 300.10537 163.6
[M-H]- 276.10887 156.6
[M+NH4]+ 295.14997 174.0
[M+K]+ 316.07931 163.1
[M+H-H2O]+ 260.11341 156.3
[M+HCOO]- 322.11435 171.7
[M+CH3COO]- 336.13000 188.0
[M+Na-2H]- 298.09082 156.4
[M]+ 277.11560 157.5
[M]- 277.11670 157.5
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