CID 24779528

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

Structural Information

Molecular Formula
C46H77NO7P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCC1CC2C1C3C2C4C3C5C4CC5)OCCCCCCCCC6CCC7C(C6)C8C7C9C8CC9
InChI
InChI=1S/C46H76NO7P/c1-47(2,3)22-24-53-55(49,50)54-28-31(51-23-12-7-5-4-6-9-13-29-16-17-36-37(25-29)42-33-19-18-32(33)41(36)42)27-52-39(48)15-11-8-10-14-30-26-38-40(30)46-44-35-21-20-34(35)43(44)45(38)46/h29-38,40-46H,4-28H2,1-3H3/p+1/t29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,45?,46?/m1/s1
InChIKey
ZYSMCDLVOGTSMX-ARTYYKIKSA-O
Compound name
2-[hydroxy-[(2R)-3-[6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexanoyloxy]-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

786.54376 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.55104 265.8
[M+Na]+ 809.53298 262.1
[M-H]- 785.53648 267.7
[M+NH4]+ 804.57758 257.9
[M+K]+ 825.50692 263.3
[M+H-H2O]+ 769.54102 255.0
[M+HCOO]- 831.54196 261.2
[M+CH3COO]- 845.55761 292.7
[M+Na-2H]- 807.51843 251.3
[M]+ 786.54321 273.0
[M]- 786.54431 273.0
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.