CID 24779538

1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine

Structural Information

Molecular Formula
C43H70NO7P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OCCN)C8C2C9C8CC9
InChI
InChI=1S/C43H70NO7P/c44-19-21-50-52(46,47)51-25-28(48-20-9-4-2-1-3-6-10-26-13-14-33-34(22-26)39-30-16-15-29(30)38(33)39)24-49-36(45)12-8-5-7-11-27-23-35-37(27)43-41-32-18-17-31(32)40(41)42(35)43/h26-35,37-43H,1-25,44H2,(H,46,47)/t26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,37?,38?,39?,40?,41?,42?,43?/m1/s1
InChIKey
JNQDCGDHNLCWLZ-ZRBFVAEOSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.489 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.49628 265.3
[M+Na]+ 766.47822 261.7
[M-H]- 742.48172 267.0
[M+NH4]+ 761.52282 257.5
[M+K]+ 782.45216 263.5
[M+H-H2O]+ 726.48626 254.1
[M+HCOO]- 788.48720 260.8
[M+CH3COO]- 802.50285 292.0
[M+Na-2H]- 764.46367 250.2
[M]+ 743.48845 272.5
[M]- 743.48955 272.5
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.