CID 24838319

172916-26-6

Structural Information

Molecular Formula
C29H25F34O9P
SMILES
C(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP(=O)(O)OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O
InChI
InChI=1S/C29H25F34O9P/c30-14(31,16(34,35)18(38,39)20(42,43)22(46,47)24(50,51)26(54,55)28(58,59)60)5-2-1-3-9(72-73(69,70)71-8-11(66)13(68)12(67)10(65)7-64)4-6-15(32,33)17(36,37)19(40,41)21(44,45)23(48,49)25(52,53)27(56,57)29(61,62)63/h7,9-13,65-68H,1-6,8H2,(H,69,70)/t9?,10-,11+,12+,13-/m0/s1
InChIKey
SSOBOQWIFMXUNX-WSNAZYMVSA-N
Compound name
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-tetratriacontafluorotricosan-11-yl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1194.0693 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.0766 300.2
[M+Na]+ 1217.0585 297.4
[M-H]- 1193.0620 316.2
[M+NH4]+ 1212.1031 312.8
[M+K]+ 1233.0325 314.8
[M+H-H2O]+ 1177.0666 281.5
[M+HCOO]- 1239.0675 301.2
[M+CH3COO]- 1253.0832 288.6
[M+Na-2H]- 1215.0440 294.2
[M]+ 1194.0688 298.2
[M]- 1194.0698 298.2
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.