CID 137323872

Lmgl02030037

Structural Information

Molecular Formula
C43H70O3
SMILES
C1CC2C(C=C1)C3C2C=CC(C3)CCCCCCCCOC[C@H](CO)OCCCCCCCCC4CCC5C(C4)C6C5C7C6CC7
InChI
InChI=1S/C43H70O3/c44-29-33(30-45-25-13-7-3-1-5-9-15-31-19-21-36-34-17-11-12-18-35(34)40(36)27-31)46-26-14-8-4-2-6-10-16-32-20-22-39-41(28-32)43-38-24-23-37(38)42(39)43/h12,18-19,21,31-44H,1-11,13-17,20,22-30H2/t31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?/m0/s1
InChIKey
VBIDUGPNSNZGSB-CHXUQYPVSA-N
Compound name
(2S)-3-[8-(1,2,4a,4b,5,6,8a,8b-octahydrobiphenylen-2-yl)octoxy]-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.5325 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.53978 228.3
[M+Na]+ 657.52172 221.5
[M-H]- 633.52522 229.9
[M+NH4]+ 652.56632 214.9
[M+K]+ 673.49566 225.2
[M+H-H2O]+ 617.52976 206.9
[M+HCOO]- 679.53070 225.3
[M+CH3COO]- 693.54635 278.9
[M+Na-2H]- 655.50717 219.1
[M]+ 634.53195 249.6
[M]- 634.53305 249.6
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.