CID 134815942

[(3s,8r,9s,10r,11s,12s,13s,14s,17s)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-11-[(e)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

Structural Information

Molecular Formula
C33H42O7
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O)C)[C@]4(CC[C@@H]([C@]4([C@@H]1OC(=O)C5=CC=CC=C5)C)C(=O)C)O
InChI
InChI=1S/C33H42O7/c1-6-19(2)29(36)39-27-26-25(13-12-22-18-23(35)14-16-31(22,26)4)33(38)17-15-24(20(3)34)32(33,5)28(27)40-30(37)21-10-8-7-9-11-21/h6-12,23-28,35,38H,13-18H2,1-5H3/b19-6+/t23-,24+,25+,26+,27-,28+,31-,32-,33-/m0/s1
InChIKey
WZPRDCKGJSBZFP-XUQNZYBCSA-N
Compound name
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.30028 232.9
[M+Na]+ 573.28222 234.3
[M-H]- 549.28572 236.2
[M+NH4]+ 568.32682 245.9
[M+K]+ 589.25616 230.6
[M+H-H2O]+ 533.29026 226.3
[M+HCOO]- 595.29120 234.3
[M+CH3COO]- 609.30685 249.4
[M+Na-2H]- 571.26767 226.6
[M]+ 550.29245 229.9
[M]- 550.29355 229.9
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.