CID 52925896

Ps(22:2(13z,16z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C50H82NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,46-47H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t46-,47+/m1/s1
InChIKey
AAEHIVYIVPNEDF-MKJHNSTASA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

887.5676 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.57488 297.9
[M+Na]+ 910.55682 302.7
[M-H]- 886.56032 295.2
[M+NH4]+ 905.60142 307.1
[M+K]+ 926.53076 305.7
[M+H-H2O]+ 870.56486 287.6
[M+HCOO]- 932.56580 293.9
[M+CH3COO]- 946.58145 306.8
[M+Na-2H]- 908.54227 276.7
[M]+ 887.56705 295.3
[M]- 887.56815 295.3
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

No patent data available for this compound.