CID 42607459

1-tetradecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine

Structural Information

Molecular Formula
C39H74NO6P
SMILES
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C39H74NO6P/c1-2-3-4-5-6-7-8-9-10-12-15-18-26-43-30-33(31-46-47(41,42)45-28-25-40)44-27-19-16-13-11-14-17-20-32-21-22-36-37(29-32)39-35-24-23-34(35)38(36)39/h32-39H,2-31,40H2,1H3,(H,41,42)/t32?,33-,34?,35?,36?,37?,38?,39?/m1/s1
InChIKey
BRDHQOGGOROTRW-MXFUHDRJSA-N
Compound name
2-aminoethyl [(2R)-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]-3-tetradecoxypropyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.5254 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.53268 263.9
[M+Na]+ 706.51462 252.8
[M-H]- 682.51812 260.5
[M+NH4]+ 701.55922 265.6
[M+K]+ 722.48856 257.7
[M+H-H2O]+ 666.52266 239.8
[M+HCOO]- 728.52360 279.0
[M+CH3COO]- 742.53925 283.8
[M+Na-2H]- 704.50007 251.7
[M]+ 683.52485 290.6
[M]- 683.52595 290.6
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.