CID 42607489

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

Structural Information

Molecular Formula
C46H77O9P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCCCC3CCC4C(C3)C5C4C6C5CC6)COP(=O)(O)OC[C@H](CO)O)C7C2C8C7CC8
InChI
InChI=1S/C46H77O9P/c47-26-32(48)27-54-56(50,51)55-29-33(52-23-11-7-2-1-4-8-12-30-15-17-38-40(24-30)45-36-21-19-34(36)43(38)45)28-53-42(49)14-10-6-3-5-9-13-31-16-18-39-41(25-31)46-37-22-20-35(37)44(39)46/h30-41,43-48H,1-29H2,(H,50,51)/t30?,31?,32-,33+,34?,35?,36?,37?,38?,39?,40?,41?,43?,44?,45?,46?/m0/s1
InChIKey
LCKLZYLOGMDPPP-ZPKOZNJRSA-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] 8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

804.5305 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.53778 271.5
[M+Na]+ 827.51972 262.9
[M-H]- 803.52322 271.4
[M+NH4]+ 822.56432 256.3
[M+K]+ 843.49366 268.7
[M+H-H2O]+ 787.52776 253.3
[M+HCOO]- 849.52870 265.0
[M+CH3COO]- 863.54435 292.9
[M+Na-2H]- 825.50517 255.8
[M]+ 804.52995 287.3
[M]- 804.53105 287.3
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