CID 137323877

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

Structural Information

Molecular Formula
C41H66O4
SMILES
C1CC2C(CC1CCCCCCCCO[C@@H](CO)COC(=O)CCCCCC3CCC4C(C3)C5C4C6C5CC6)C7C2C8C7CC8
InChI
InChI=1S/C41H66O4/c42-24-28(25-45-37(43)12-8-5-7-11-27-14-16-34-36(23-27)41-32-20-18-30(32)39(34)41)44-21-9-4-2-1-3-6-10-26-13-15-33-35(22-26)40-31-19-17-29(31)38(33)40/h26-36,38-42H,1-25H2/t26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,38?,39?,40?,41?/m0/s1
InChIKey
WLTUUFVVOYKKKW-KIIYQKKBSA-N
Compound name
[(2S)-3-hydroxy-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

0
Patents

622.4961 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.50338 236.2
[M+Na]+ 645.48532 231.5
[M-H]- 621.48882 238.4
[M+NH4]+ 640.52992 224.7
[M+K]+ 661.45926 235.6
[M+H-H2O]+ 605.49336 220.2
[M+HCOO]- 667.49430 232.0
[M+CH3COO]- 681.50995 285.0
[M+Na-2H]- 643.47077 224.5
[M]+ 622.49555 252.3
[M]- 622.49665 252.3
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.