CID 42607488

1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C44H73O9P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCC3CCC4C(C3)C5C4C6C5CC6)COP(=O)(O)OC[C@H](CO)O)C7C2C8C7CC8
InChI
InChI=1S/C44H73O9P/c45-24-30(46)25-52-54(48,49)53-27-31(26-51-40(47)12-8-5-7-11-29-14-16-37-39(23-29)44-35-20-18-33(35)42(37)44)50-21-9-4-2-1-3-6-10-28-13-15-36-38(22-28)43-34-19-17-32(34)41(36)43/h28-39,41-46H,1-27H2,(H,48,49)/t28?,29?,30-,31+,32?,33?,34?,35?,36?,37?,38?,39?,41?,42?,43?,44?/m0/s1
InChIKey
JJLVYWJOBDTSOM-NHQYVWKGSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 6-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

776.4992 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.50648 267.7
[M+Na]+ 799.48842 259.4
[M-H]- 775.49192 267.7
[M+NH4]+ 794.53302 252.9
[M+K]+ 815.46236 265.3
[M+H-H2O]+ 759.49646 249.6
[M+HCOO]- 821.49740 261.5
[M+CH3COO]- 835.51305 291.5
[M+Na-2H]- 797.47387 252.4
[M]+ 776.49865 283.4
[M]- 776.49975 283.4
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

patents stripe