CID 45934203

Calcium pangamate

Structural Information

Molecular Formula
C10H19NO8
SMILES
CN(C)CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
InChI
InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1
InChIKey
ZQTHOIGMSJMBLM-BUJSFMDZSA-N
Compound name
(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

65
References

3595
Patents

281.11105 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11833 161.4
[M+Na]+ 304.10027 162.7
[M-H]- 280.10377 155.4
[M+NH4]+ 299.14487 173.1
[M+K]+ 320.07421 165.2
[M+H-H2O]+ 264.10831 155.5
[M+HCOO]- 326.10925 174.1
[M+CH3COO]- 340.12490 195.9
[M+Na-2H]- 302.08572 156.3
[M]+ 281.11050 161.2
[M]- 281.11160 161.2
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