CID 42607461

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

Structural Information

Molecular Formula
C45H78NO6P
SMILES
C1CC2C(CC1CCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCC3CCC4C(C3)C5C4C6C5CC6)C7C2C8C7CC8
InChI
InChI=1S/C45H78NO6P/c46-23-26-51-53(47,48)52-30-33(50-25-12-8-4-2-6-10-14-32-16-18-39-41(28-32)45-37-22-20-35(37)43(39)45)29-49-24-11-7-3-1-5-9-13-31-15-17-38-40(27-31)44-36-21-19-34(36)42(38)44/h31-45H,1-30,46H2,(H,47,48)/t31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?/m1/s1
InChIKey
WUBRNXFHQNMRJJ-PBYKHCMPSA-N
Compound name
2-aminoethyl [(2R)-2,3-bis[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

759.5567 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.56398 262.6
[M+Na]+ 782.54592 255.4
[M-H]- 758.54942 263.5
[M+NH4]+ 777.59052 248.8
[M+K]+ 798.51986 260.4
[M+H-H2O]+ 742.55396 244.4
[M+HCOO]- 804.55490 258.2
[M+CH3COO]- 818.57055 292.9
[M+Na-2H]- 780.53137 248.2
[M]+ 759.55615 278.7
[M]- 759.55725 278.7
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.