CID 11126032

1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1d-myo-inositol 3,4,5-triphosphate)(7-)

Structural Information

Molecular Formula
C47H86O22P4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44?,45-,46+,47?/m1/s1
InChIKey
BRGYSCORDHSZEK-FNBHYLHFSA-N
Compound name
[(2R)-1-[[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1126.4562 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.4635 298.2
[M+Na]+ 1149.4454 300.1
[M-H]- 1125.4489 302.1
[M+NH4]+ 1144.4900 298.0
[M+K]+ 1165.4194 287.2
[M+H-H2O]+ 1109.4535 282.7
[M+HCOO]- 1171.4544 298.9
[M+CH3COO]- 1185.4701 325.9
[M+Na-2H]- 1147.4309 315.8
[M]+ 1126.4557 282.1
[M]- 1126.4567 282.1
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.