CID 24779537

2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C25H46NO6P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](CO)COP(=O)(O)OCCN)C3C2C4C3CC4
InChI
InChI=1S/C25H46NO6P/c26-12-14-31-33(28,29)32-17-19(16-27)30-13-6-4-2-1-3-5-7-18-8-9-22-23(15-18)25-21-11-10-20(21)24(22)25/h18-25,27H,1-17,26H2,(H,28,29)/t18?,19-,20?,21?,22?,23?,24?,25?/m1/s1
InChIKey
MUJGIVXHPSNEKN-GVLGEWBVSA-N
Compound name
2-aminoethyl [(2R)-3-hydroxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.30627 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.31355 212.3
[M+Na]+ 510.29549 205.8
[M-H]- 486.29899 210.4
[M+NH4]+ 505.34009 203.1
[M+K]+ 526.26943 212.3
[M+H-H2O]+ 470.30353 190.4
[M+HCOO]- 532.30447 218.9
[M+CH3COO]- 546.32012 253.3
[M+Na-2H]- 508.28094 205.7
[M]+ 487.30572 234.9
[M]- 487.30682 234.9
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.