CID 41635

Phosphopantothenic acid

Structural Information

Molecular Formula
C9H18NO8P
SMILES
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O
InChI
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
InChIKey
XHFVGHPGDLDEQO-ZETCQYMHSA-N
Compound name
3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

311
Patents

299.077 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08428 165.1
[M+Na]+ 322.06622 167.9
[M-H]- 298.06972 158.3
[M+NH4]+ 317.11082 165.3
[M+K]+ 338.04016 168.6
[M+H-H2O]+ 282.07426 158.1
[M+HCOO]- 344.07520 172.9
[M+CH3COO]- 358.09085 195.5
[M+Na-2H]- 320.05167 165.1
[M]+ 299.07645 166.7
[M]- 299.07755 166.7
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