CID 134812408

Ohoha-ps

Structural Information

Molecular Formula
C31H54NO12P
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
InChI
InChI=1S/C31H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(35)41-23-27(44-30(36)21-20-26(34)18-17-22-33)24-42-45(39,40)43-25-28(32)31(37)38/h9-10,17-18,22,26-28,34H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/b10-9-,18-17+/t26?,27-,28+/m1/s1
InChIKey
AUTPHKIDHUHQAW-HVUHJFNISA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

663.3384 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.34568 252.8
[M+Na]+ 686.32762 256.1
[M-H]- 662.33112 255.0
[M+NH4]+ 681.37222 261.2
[M+K]+ 702.30156 254.1
[M+H-H2O]+ 646.33566 243.5
[M+HCOO]- 708.33660 247.5
[M+CH3COO]- 722.35225 265.7
[M+Na-2H]- 684.31307 235.4
[M]+ 663.33785 249.2
[M]- 663.33895 249.2
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