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
4
Annotation Hits

46
References

1844
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 150.2
[M+Na]+ 277.00837 155.8
[M+NH4]+ 272.05297 152.7
[M+K]+ 292.98231 157.1
[M-H]- 253.01187 144.8
[M+Na-2H]- 274.99382 148.7
[M]+ 254.01860 148.6
[M]- 254.01970 148.6
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