CID 121947

Shikimate-3-phosphate

Structural Information

Molecular Formula
C7H11O8P
SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKey
QYOJSKGCWNAKGW-PBXRRBTRSA-N
Compound name
(3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

46
References

2014
Patents

254.01915 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.02643 149.3
[M+Na]+ 277.00837 155.0
[M-H]- 253.01187 145.1
[M+NH4]+ 272.05297 163.1
[M+K]+ 292.98231 154.3
[M+H-H2O]+ 237.01641 142.5
[M+HCOO]- 299.01735 168.3
[M+CH3COO]- 313.03300 181.8
[M+Na-2H]- 274.99382 149.1
[M]+ 254.01860 147.7
[M]- 254.01970 147.7
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.