CID 42607472

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

Structural Information

Molecular Formula
C43H72NO7P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCC3CCC4C(C3)C5C4C6C5CC6)COP(=O)(O)OCCN)C7C2C8C7CC8
InChI
InChI=1S/C43H72NO7P/c44-21-23-50-52(46,47)51-27-30(26-49-39(45)12-8-5-7-11-29-14-16-36-38(25-29)43-34-20-18-32(34)41(36)43)48-22-9-4-2-1-3-6-10-28-13-15-35-37(24-28)42-33-19-17-31(33)40(35)42/h28-38,40-43H,1-27,44H2,(H,46,47)/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?/m1/s1
InChIKey
RNZKRCZDBYPIQC-NVWJBPRBSA-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-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.50464 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.51192 263.4
[M+Na]+ 768.49386 255.9
[M-H]- 744.49736 264.2
[M+NH4]+ 763.53846 249.4
[M+K]+ 784.46780 261.5
[M+H-H2O]+ 728.50190 244.9
[M+HCOO]- 790.50284 258.7
[M+CH3COO]- 804.51849 291.9
[M+Na-2H]- 766.47931 248.7
[M]+ 745.50409 279.1
[M]- 745.50519 279.1
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.