CID 24779542

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

Structural Information

Molecular Formula
C39H72NO7P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C39H72NO7P/c1-2-3-4-5-6-7-8-9-10-14-17-20-37(41)45-29-32(30-47-48(42,43)46-27-25-40)44-26-18-15-12-11-13-16-19-31-21-22-35-36(28-31)39-34-24-23-33(34)38(35)39/h31-36,38-39H,2-30,40H2,1H3,(H,42,43)/t31?,32-,33?,34?,35?,36?,38?,39?/m1/s1
InChIKey
WQZGIANFDBDNPN-WJHPKSGMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.50464 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.51192 268.3
[M+Na]+ 720.49386 256.3
[M-H]- 696.49736 258.8
[M+NH4]+ 715.53846 267.3
[M+K]+ 736.46780 262.2
[M+H-H2O]+ 680.50190 243.9
[M+HCOO]- 742.50284 277.7
[M+CH3COO]- 756.51849 284.8
[M+Na-2H]- 718.47931 255.1
[M]+ 697.50409 262.8
[M]- 697.50519 262.8
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.