CID 24779536

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

Structural Information

Molecular Formula
C45H76NO6P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COCCCCCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OCCN)C8C2C9C8CC9
InChI
InChI=1S/C45H76NO6P/c46-21-24-51-53(47,48)52-28-31(50-23-12-8-4-1-5-9-13-29-15-16-36-37(25-29)41-33-18-17-32(33)40(36)41)27-49-22-11-7-3-2-6-10-14-30-26-38-39(30)45-43-35-20-19-34(35)42(43)44(38)45/h29-45H,1-28,46H2,(H,47,48)/t29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?/m1/s1
InChIKey
SOXDEQCQOKITCK-BLJLBUSSSA-N
Compound name
2-aminoethyl [(2R)-3-[8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octoxy]-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

757.541 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.54828 264.1
[M+Na]+ 780.53022 260.8
[M-H]- 756.53372 265.9
[M+NH4]+ 775.57482 256.4
[M+K]+ 796.50416 262.3
[M+H-H2O]+ 740.53826 253.1
[M+HCOO]- 802.53920 259.8
[M+CH3COO]- 816.55485 292.3
[M+Na-2H]- 778.51567 249.2
[M]+ 757.54045 271.5
[M]- 757.54155 271.5
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.