CID 131822719

Cdp-dg(18:2(9z,11z)/i-24:0)

Structural Information

Molecular Formula
C54H97N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C54H97N3O15P2/c1-4-5-6-7-8-9-10-11-16-20-23-26-29-32-35-38-49(58)67-42-46(70-50(59)39-36-33-30-27-24-21-18-15-13-12-14-17-19-22-25-28-31-34-37-45(2)3)43-68-73(63,64)72-74(65,66)69-44-47-51(60)52(61)53(71-47)57-41-40-48(55)56-54(57)62/h9-11,16,40-41,45-47,51-53,60-61H,4-8,12-15,17-39,42-44H2,1-3H3,(H,63,64)(H,65,66)(H2,55,56,62)/b10-9-,16-11-/t46-,47-,51+,52?,53-/m1/s1
InChIKey
VQTMZOLLQLBBQN-AWBPJITLSA-N
Compound name
[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1089.6395 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1090.6468 331.0
[M+Na]+ 1112.6287 334.5
[M-H]- 1088.6322 330.8
[M+NH4]+ 1107.6733 341.7
[M+K]+ 1128.6027 334.2
[M+H-H2O]+ 1072.6368 314.9
[M+HCOO]- 1134.6377 334.4
[M+CH3COO]- 1148.6534 339.2
[M+Na-2H]- 1110.6142 333.3
[M]+ 1089.6390 337.1
[M]- 1089.6400 337.1
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.