CID 137323873

Lmgl02030038

Structural Information

Molecular Formula
C43H72O3
SMILES
C1CC2C3CCC(CC3C2C=C1)CCCCCCCCOC[C@H](CO)OCCCCCCCCC4CCC5C(C4)C6C5C7C6CC7
InChI
InChI=1S/C43H72O3/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/h12,18,31-44H,1-11,13-17,19-30H2/t31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?/m0/s1
InChIKey
KVRRLQJFDRHSFG-CHXUQYPVSA-N
Compound name
(2S)-3-[8-(1,2,3,4,4a,4b,5,6,8a,8b-decahydrobiphenylen-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

636.54816 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.55544 227.6
[M+Na]+ 659.53738 220.2
[M-H]- 635.54088 228.9
[M+NH4]+ 654.58198 214.1
[M+K]+ 675.51132 224.0
[M+H-H2O]+ 619.54542 206.4
[M+HCOO]- 681.54636 223.8
[M+CH3COO]- 695.56201 279.2
[M+Na-2H]- 657.52283 217.9
[M]+ 636.54761 248.1
[M]- 636.54871 248.1
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.