CID 11875953

Brn 0061056

Structural Information

Molecular Formula
C23H32O7
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)C=O)O)O)O)C5=CC(=O)OC5
InChI
InChI=1S/C23H32O7/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/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20-,21-,22-,23-/m0/s1
InChIKey
FMCCZSFBYFYVDN-XSGAPQDKSA-N
Compound name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,5,12,14-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.2148 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22208 198.4
[M+Na]+ 443.20402 204.1
[M-H]- 419.20752 201.6
[M+NH4]+ 438.24862 218.5
[M+K]+ 459.17796 199.2
[M+H-H2O]+ 403.21206 194.8
[M+HCOO]- 465.21300 201.2
[M+CH3COO]- 479.22865 205.3
[M+Na-2H]- 441.18947 198.2
[M]+ 420.21425 192.9
[M]- 420.21535 192.9
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.