CID 170325748

Schembl26642402

Structural Information

Molecular Formula
C43H72O7
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O
InChI
InChI=1S/C43H72O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38(23-24-40(3,4)48)30(2)31-22-26-43(49)33-27-35(44)34-28-36(45)37(46)29-41(34,5)32(33)21-25-42(31,43)6/h12-13,27,30-32,34,36-38,45-46,48-49H,7-11,14-26,28-29H2,1-6H3/b13-12-/t30-,31+,32-,34-,36+,37-,38+,41+,42+,43+/m0/s1
InChIKey
DQQCDNDQVOUFJJ-FCLBCQKGSA-N
Compound name
[(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

700.52783 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.53511 277.0
[M+Na]+ 723.51705 272.1
[M-H]- 699.52055 271.2
[M+NH4]+ 718.56165 283.0
[M+K]+ 739.49099 266.6
[M+H-H2O]+ 683.52509 272.8
[M+HCOO]- 745.52603 269.7
[M+CH3COO]- 759.54168 276.9
[M+Na-2H]- 721.50250 267.4
[M]+ 700.52728 277.2
[M]- 700.52838 277.2
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

patents stripe