CID 134812409

Ohhdia-ps

Structural Information

Molecular Formula
C31H54NO13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C31H54NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)42-22-26(23-43-46(40,41)44-24-27(32)31(38)39)45-30(37)21-19-25(33)18-20-28(34)35/h9-10,18,20,25-27,33H,2-8,11-17,19,21-24,32H2,1H3,(H,34,35)(H,38,39)(H,40,41)/b10-9-,20-18+/t25?,26-,27+/m1/s1
InChIKey
QIEJUDQZVLLPBX-FIGFAOPCSA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-hydroxy-7-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.33325 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.34053 254.9
[M+Na]+ 702.32247 257.0
[M-H]- 678.32597 258.4
[M+NH4]+ 697.36707 263.2
[M+K]+ 718.29641 255.6
[M+H-H2O]+ 662.33051 245.0
[M+HCOO]- 724.33145 245.3
[M+CH3COO]- 738.34710 266.6
[M+Na-2H]- 700.30792 236.9
[M]+ 679.33270 251.3
[M]- 679.33380 251.3
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.