CID 131819989

Ps(22:5(7z,10z,13z,16z,19z)/22:2(13z,16z))

Structural Information

Molecular Formula
C50H84NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C50H84NO10P/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/h5,7,11-14,17-20,23,25,29,31,46-47H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t46-,47+/m1/s1
InChIKey
IGGOIFSIORHHQK-MVXOFTGQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.5833 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.59058 299.5
[M+Na]+ 912.57252 303.7
[M-H]- 888.57602 296.0
[M+NH4]+ 907.61712 308.4
[M+K]+ 928.54646 307.1
[M+H-H2O]+ 872.58056 289.1
[M+HCOO]- 934.58150 294.7
[M+CH3COO]- 948.59715 307.9
[M+Na-2H]- 910.55797 277.8
[M]+ 889.58275 297.1
[M]- 889.58385 297.1
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.