CID 46886836

Chembl1097211

Structural Information

Molecular Formula
C39H60O8
SMILES
C[C@H]1C[C@@H]2[C@@](C[C@@H]([C@H]3[C@H](O2)C[C@H]4[C@](O3)(CC[C@H]5[C@H](O4)CC[C@@]([C@H](O5)CC/C=C\C=C)(C)O)C)O)(O[C@H]1CC/C=C(\C)/C(=C/C=O)/C)C
InChI
InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3/b10-9-,25-13+,26-18+/t27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37+,38+,39+/m0/s1
InChIKey
JPBOABGEVHVPNM-GFIBHCGLSA-N
Compound name
(2E,4E)-7-[(1S,3R,5R,7S,8S,10R,12S,13S,15R,18S,20R,21R,24R)-20-[(3Z)-hexa-3,5-dienyl]-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

656.42883 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.43611 243.6
[M+Na]+ 679.41805 242.3
[M+NH4]+ 674.46265 245.0
[M+K]+ 695.39199 238.4
[M-H]- 655.42155 244.4
[M+Na-2H]- 677.40350 237.3
[M]+ 656.42828 243.6
[M]- 656.42938 243.6
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

patents stripe