CID 53477782

Pip3

Structural Information

Molecular Formula
C12H24O22P4
SMILES
CC(=O)OC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)C
InChI
InChI=1S/C12H24O22P4/c1-4(13)29-6(30-5(2)14)3-28-38(26,27)34-9-7(15)10(31-35(17,18)19)12(33-37(23,24)25)11(8(9)16)32-36(20,21)22/h6-12,15-16H,3H2,1-2H3,(H,26,27)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9?,10-,11+,12?/m0/s1
InChIKey
RQQIRMLGKSPXSE-WIPMOJCBSA-N
Compound name
[1-acetyloxy-2-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxyethyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2464
Patents

643.97095 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.97823 207.5
[M+Na]+ 666.96017 210.8
[M+NH4]+ 662.00477 208.4
[M+K]+ 682.93411 211.0
[M-H]- 642.96367 201.6
[M+Na-2H]- 664.94562 215.0
[M]+ 643.97040 206.1
[M]- 643.97150 206.1
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