CID 137323890

Lmgl02070031

Structural Information

Molecular Formula
C43H70O4
SMILES
C1CC2C3CCC(CC3C2C=C1)CCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC4CCC5C(C4)C6C5C=CCC6
InChI
InChI=1S/C43H70O4/c44-30-34(46-27-15-7-2-1-4-8-16-32-23-25-39-35-18-11-13-20-37(35)41(39)28-32)31-47-43(45)22-10-6-3-5-9-17-33-24-26-40-36-19-12-14-21-38(36)42(40)29-33/h11,14,18,21,32-42,44H,1-10,12-13,15-17,19-20,22-31H2/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?/m0/s1
InChIKey
SBUSMBDNJTVCQV-QBADENQRSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 8-(1,2,3,4,4a,4b,5,6,8a,8b-decahydrobiphenylen-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.5274 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.53468 252.9
[M+Na]+ 673.51662 242.1
[M-H]- 649.52012 252.5
[M+NH4]+ 668.56122 243.0
[M+K]+ 689.49056 242.1
[M+H-H2O]+ 633.52466 231.6
[M+HCOO]- 695.52560 248.4
[M+CH3COO]- 709.54125 275.4
[M+Na-2H]- 671.50207 241.4
[M]+ 650.52685 264.5
[M]- 650.52795 264.5
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.