CID 134812391

Pkoha-ps

Structural Information

Molecular Formula
C29H50NO12P
SMILES
CCCCCCCCCCCCCCCC(=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/C29H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,25-26H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/b16-15+/t25-,26+/m1/s1
InChIKey
ANSQCCYWUSDLPO-QLRMLEDJSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(E)-4,7-dioxohept-5-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.30707 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.31435 248.3
[M+Na]+ 658.29629 252.9
[M-H]- 634.29979 251.6
[M+NH4]+ 653.34089 259.1
[M+K]+ 674.27023 250.1
[M+H-H2O]+ 618.30433 240.4
[M+HCOO]- 680.30527 245.4
[M+CH3COO]- 694.32092 262.7
[M+Na-2H]- 656.28174 232.3
[M]+ 635.30652 245.9
[M]- 635.30762 245.9
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.