CID 24779531

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

Structural Information

Molecular Formula
C48H83NO7P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC1CCC2C(C1)C3C2C4C3CC4)OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8
InChI
InChI=1S/C48H82NO7P/c1-49(2,3)26-28-55-57(51,52)56-32-35(53-27-14-10-5-4-7-11-15-33-18-20-40-42(29-33)47-38-24-22-36(38)45(40)47)31-54-44(50)17-13-9-6-8-12-16-34-19-21-41-43(30-34)48-39-25-23-37(39)46(41)48/h33-43,45-48H,4-32H2,1-3H3/p+1/t33?,34?,35-,36?,37?,38?,39?,40?,41?,42?,43?,45?,46?,47?,48?/m1/s1
InChIKey
JMNFRLGGMQMERG-SXBZFKTMSA-O
Compound name
2-[hydroxy-[(2R)-3-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoyloxy]-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

0
Patents

816.5907 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.59798 270.0
[M+Na]+ 839.57992 262.0
[M-H]- 815.58342 271.1
[M+NH4]+ 834.62452 255.6
[M+K]+ 855.55386 265.9
[M+H-H2O]+ 799.58796 252.4
[M+HCOO]- 861.58890 264.8
[M+CH3COO]- 875.60455 294.5
[M+Na-2H]- 837.56537 256.4
[M]+ 816.59015 286.0
[M]- 816.59125 286.0
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.