CID 44121468

1231185-85-5

Structural Information

Molecular Formula
C23H32O6
SMILES
CC12C[C@H]3[C@@H](CCC4(C3(CC[C@H](C4)O)C=O)O)CC1(CC(C2)C5=CC(=O)OC5)O
InChI
InChI=1S/C23H32O6/c1-20-7-16(15-6-19(26)29-12-15)9-23(20,28)8-14-2-5-22(27)10-17(25)3-4-21(22,13-24)18(14)11-20/h6,13-14,16-18,25,27-28H,2-5,7-12H2,1H3/t14-,16?,17+,18-,20?,21?,22?,23?/m0/s1
InChIKey
IQNBKMSBJXGCDH-UOUMLUPVSA-N
Compound name
(3R,6aS,11aS)-3,4a,7a-trihydroxy-10a-methyl-9-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-11b-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.21988 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.22716 196.3
[M+Na]+ 427.20910 201.8
[M-H]- 403.21260 200.5
[M+NH4]+ 422.25370 217.5
[M+K]+ 443.18304 196.6
[M+H-H2O]+ 387.21714 191.7
[M+HCOO]- 449.21808 200.6
[M+CH3COO]- 463.23373 203.6
[M+Na-2H]- 425.19455 196.1
[M]+ 404.21933 190.2
[M]- 404.22043 190.2
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.