CID 24779443

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

Structural Information

Molecular Formula
C46H79NO6P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCC1CC2C1C3C2C4C3C5C4CC5)OCCCCCCCCC6CCC7C(C6)C8C7C9C8CC9
InChI
InChI=1S/C46H78NO6P/c1-47(2,3)22-25-52-54(48,49)53-29-32(28-50-23-12-9-7-11-15-31-27-39-40(31)46-44-36-21-20-35(36)43(44)45(39)46)51-24-13-8-5-4-6-10-14-30-16-17-37-38(26-30)42-34-19-18-33(34)41(37)42/h30-46H,4-29H2,1-3H3/p+1/t30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m1/s1
InChIKey
GPVBVKBPQZBYIE-IIWDPXFOSA-O
Compound name
2-[hydroxy-[(2R)-3-[6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexoxy]-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

772.5645 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.57178 262.7
[M+Na]+ 795.55372 259.4
[M-H]- 771.55722 264.7
[M+NH4]+ 790.59832 255.1
[M+K]+ 811.52766 260.4
[M+H-H2O]+ 755.56176 252.2
[M+HCOO]- 817.56270 258.4
[M+CH3COO]- 831.57835 292.5
[M+Na-2H]- 793.53917 248.7
[M]+ 772.56395 270.1
[M]- 772.56505 270.1
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.