CID 24779446

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

Structural Information

Molecular Formula
C48H85NO6P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4)OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8
InChI
InChI=1S/C48H84NO6P/c1-49(2,3)26-29-54-56(50,51)55-33-36(53-28-15-11-7-5-9-13-17-35-19-21-42-44(31-35)48-40-25-23-38(40)46(42)48)32-52-27-14-10-6-4-8-12-16-34-18-20-41-43(30-34)47-39-24-22-37(39)45(41)47/h34-48H,4-33H2,1-3H3/p+1/t34?,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?/m1/s1
InChIKey
AURANEPHZONRDG-ROZFTRNKSA-O
Compound name
2-[[(2R)-2,3-bis[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.61145 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.61873 265.7
[M+Na]+ 825.60067 258.3
[M-H]- 801.60417 267.0
[M+NH4]+ 820.64527 251.7
[M+K]+ 841.57461 261.7
[M+H-H2O]+ 785.60871 248.3
[M+HCOO]- 847.60965 261.0
[M+CH3COO]- 861.62530 294.2
[M+Na-2H]- 823.58612 252.7
[M]+ 802.61090 281.9
[M]- 802.61200 281.9
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.