CID 101027510

[(2r)-1-hexadecanoyloxy-3-[hydroxy-[2-[[(2r,3s,4r,5r)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C45H84NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H84NO13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(49)59-39(35-55-41(48)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-58-60(53,54)57-34-33-46-38-45(52)44(51)43(50)40(47)37-56-45/h11,13,17-18,39-40,43-44,46-47,50-52H,3-10,12,14-16,19-38H2,1-2H3,(H,53,54)/b13-11-,18-17-/t39-,40-,43-,44+,45-/m1/s1
InChIKey
ZYSABONFUBXBEE-OTFFCPQOSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

877.56805 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.57533 300.1
[M+Na]+ 900.55727 299.0
[M-H]- 876.56077 295.9
[M+NH4]+ 895.60187 302.3
[M+K]+ 916.53121 300.9
[M+H-H2O]+ 860.56531 289.0
[M+HCOO]- 922.56625 301.6
[M+CH3COO]- 936.58190 303.1
[M+Na-2H]- 898.54272 274.5
[M]+ 877.56750 297.2
[M]- 877.56860 297.2
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

No patent data available for this compound.