CID 101362114

Iktnsmugwyhepb-ssskhtapsa-n

Structural Information

Molecular Formula
C43H86O22P4
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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
InChI
InChI=1S/C43H86O22P4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)61-35(33-59-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h35,38-43,46-47H,3-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/t35-,38+,39+,40?,41-,42+,43?/m1/s1
InChIKey
IKTNSMUGWYHEPB-SSSKHTAPSA-N
Compound name
[(2R)-1-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1078.4562 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.4635 293.3
[M+Na]+ 1101.4454 295.7
[M-H]- 1077.4489 296.9
[M+NH4]+ 1096.4900 293.3
[M+K]+ 1117.4194 283.2
[M+H-H2O]+ 1061.4535 278.4
[M+HCOO]- 1123.4544 294.3
[M+CH3COO]- 1137.4701 321.0
[M+Na-2H]- 1099.4309 310.9
[M]+ 1078.4557 277.5
[M]- 1078.4567 277.5
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

patents stripe