CID 134812406

Okoha-ps

Structural Information

Molecular Formula
C31H52NO12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C31H52NO12P/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/h9-10,17-18,22,27-28H,2-8,11-16,19-21,23-25,32H2,1H3,(H,37,38)(H,39,40)/b10-9-,18-17+/t27-,28+/m1/s1
InChIKey
RTHWNGXHFQYYOB-PTCKSKGOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(E)-4,7-dioxohept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.3227 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.32998 253.3
[M+Na]+ 684.31192 258.1
[M-H]- 660.31542 256.7
[M+NH4]+ 679.35652 264.4
[M+K]+ 700.28586 255.7
[M+H-H2O]+ 644.31996 245.3
[M+HCOO]- 706.32090 250.4
[M+CH3COO]- 720.33655 266.9
[M+Na-2H]- 682.29737 236.9
[M]+ 661.32215 250.9
[M]- 661.32325 250.9
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.