CID 134812384

Phddia-ps

Structural Information

Molecular Formula
C34H62NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C34H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-32(39)45-25-29(26-46-49(43,44)47-27-30(35)34(41)42)48-33(40)22-19-16-13-14-17-20-28(36)23-24-31(37)38/h23-24,28-30,36H,2-22,25-27,35H2,1H3,(H,37,38)(H,41,42)(H,43,44)/b24-23+/t28?,29-,30+/m1/s1
InChIKey
WSMDTBDFTFYRKA-KEQCEODFSA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-hydroxy-12-oxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.3959 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.40318 266.9
[M+Na]+ 746.38512 267.8
[M-H]- 722.38862 268.4
[M+NH4]+ 741.42972 274.7
[M+K]+ 762.35906 268.1
[M+H-H2O]+ 706.39316 256.6
[M+HCOO]- 768.39410 255.1
[M+CH3COO]- 782.40975 275.6
[M+Na-2H]- 744.37057 247.1
[M]+ 723.39535 263.9
[M]- 723.39645 263.9
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.