CID 168664544

Hes-3-oxo-23 acyl derivative

Structural Information

Molecular Formula
C36H54O7
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(=O)[C@@]5(C)COC(=O)CCC(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C36H54O7/c1-8-42-30(41)36-19-17-31(2,3)21-24(36)23-9-10-26-32(4)15-14-27(37)33(5,22-43-29(40)12-11-28(38)39)25(32)13-16-35(26,7)34(23,6)18-20-36/h9,24-26H,8,10-22H2,1-7H3,(H,38,39)/t24?,25?,26?,32-,33-,34+,35+,36-/m0/s1
InChIKey
YTEHRUVBHASYEC-WVSIMVQDSA-N
Compound name
4-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.38696 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.39424 238.7
[M+Na]+ 621.37618 240.7
[M-H]- 597.37968 238.8
[M+NH4]+ 616.42078 255.0
[M+K]+ 637.35012 238.0
[M+H-H2O]+ 581.38422 230.0
[M+HCOO]- 643.38516 234.4
[M+CH3COO]- 657.40081 260.8
[M+Na-2H]- 619.36163 237.1
[M]+ 598.38641 237.2
[M]- 598.38751 237.2
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

No patent data available for this compound.