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

1846
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

literature stripe

Patent stripe

patents stripe