CID 382171

Nsc669630

Structural Information

Molecular Formula
C15H18NO6P
SMILES
CC(=O)N1C=C(C2=CC=CC=C21)CC(C(=O)O)P(=O)(OC)OC
InChI
InChI=1S/C15H18NO6P/c1-10(17)16-9-11(12-6-4-5-7-13(12)16)8-14(15(18)19)23(20,21-2)22-3/h4-7,9,14H,8H2,1-3H3,(H,18,19)
InChIKey
YFNHPYZYAIMGFD-UHFFFAOYSA-N
Compound name
3-(1-acetylindol-3-yl)-2-dimethoxyphosphorylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0872 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09448 175.8
[M+Na]+ 362.07642 182.8
[M-H]- 338.07992 177.0
[M+NH4]+ 357.12102 190.4
[M+K]+ 378.05036 182.0
[M+H-H2O]+ 322.08446 167.1
[M+HCOO]- 384.08540 199.6
[M+CH3COO]- 398.10105 208.0
[M+Na-2H]- 360.06187 175.2
[M]+ 339.08665 183.2
[M]- 339.08775 183.2
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.