CID 23617595

Al-dihydroantiarigenin

Structural Information

Molecular Formula
C23H34O7
SMILES
C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3C[C@H]2O)CO)O)O)O)C5=CC(=O)OC5
InChI
InChI=1S/C23H34O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,14-18,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17-,18+,20-,21-,22-,23-/m0/s1
InChIKey
RUNGNKCQZHGUKD-XSGAPQDKSA-N
Compound name
3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,5,12,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.23044 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.23772 200.1
[M+Na]+ 445.21966 205.2
[M-H]- 421.22316 202.0
[M+NH4]+ 440.26426 219.6
[M+K]+ 461.19360 200.3
[M+H-H2O]+ 405.22770 196.9
[M+HCOO]- 467.22864 201.3
[M+CH3COO]- 481.24429 206.3
[M+Na-2H]- 443.20511 199.7
[M]+ 422.22989 193.8
[M]- 422.23099 193.8
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.