CID 24778515

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

Structural Information

Molecular Formula
C43H70O4
SMILES
C1CC2C(CC1CCCCCCCCO[C@@H](CO)COC(=O)CCCCCCCC3CCC4C(C3)C5C4C6C5CC6)C7C2C8C7CC8
InChI
InChI=1S/C43H70O4/c44-26-30(46-23-11-7-2-1-4-8-12-28-15-17-35-37(24-28)42-33-21-19-31(33)40(35)42)27-47-39(45)14-10-6-3-5-9-13-29-16-18-36-38(25-29)43-34-22-20-32(34)41(36)43/h28-38,40-44H,1-27H2/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?/m0/s1
InChIKey
VTPPEKJIOCUENB-MXXMPYRZSA-N
Compound name
[(2S)-3-hydroxy-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

0
Patents

650.5274 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.53468 240.2
[M+Na]+ 673.51662 235.2
[M-H]- 649.52012 242.2
[M+NH4]+ 668.56122 228.3
[M+K]+ 689.49056 239.1
[M+H-H2O]+ 633.52466 224.0
[M+HCOO]- 695.52560 235.6
[M+CH3COO]- 709.54125 286.6
[M+Na-2H]- 671.50207 228.0
[M]+ 650.52685 256.3
[M]- 650.52795 256.3
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

No patent data available for this compound.