CID 482554

3,22-di-o-adipoylsophoradiol

Structural Information

Molecular Formula
C42H66O8
SMILES
C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CCCCC(=O)O)C)C)C1CC(C[C@H]2OC(=O)CCCCC(=O)O)(C)C)C
InChI
InChI=1S/C42H66O8/c1-37(2)25-28-27-17-18-30-40(6)21-20-31(49-35(47)15-11-9-13-33(43)44)38(3,4)29(40)19-22-42(30,8)41(27,7)24-23-39(28,5)32(26-37)50-36(48)16-12-10-14-34(45)46/h17,28-32H,9-16,18-26H2,1-8H3,(H,43,44)(H,45,46)/t28?,29?,30?,31-,32+,39+,40-,41+,42+/m0/s1
InChIKey
IXTIUCIHSJATKQ-JNDBTFOWSA-N
Compound name
6-[[(3S,6aR,6bS,8aR,9R,14bR)-9-(5-carboxypentanoyloxy)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

698.47577 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.48305 260.3
[M+Na]+ 721.46499 259.5
[M-H]- 697.46849 257.5
[M+NH4]+ 716.50959 271.9
[M+K]+ 737.43893 257.5
[M+H-H2O]+ 681.47303 252.9
[M+HCOO]- 743.47397 251.4
[M+CH3COO]- 757.48962 278.7
[M+Na-2H]- 719.45044 255.7
[M]+ 698.47522 260.3
[M]- 698.47632 260.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.