CID 22833612

Ns00116764

Structural Information

Molecular Formula
C24H32O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)O)O)O)O
InChI
InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1
InChIKey
CLTGLDLWQUZPJU-OOJOVCNMSA-N
Compound name
(8R,9S,13S,14S)-2-methoxy-13-methyl-3-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

448.20972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.21700 203.3
[M+Na]+ 471.19894 207.4
[M-H]- 447.20244 206.7
[M+NH4]+ 466.24354 215.0
[M+K]+ 487.17288 204.6
[M+H-H2O]+ 431.20698 197.2
[M+HCOO]- 493.20792 206.2
[M+CH3COO]- 507.22357 228.3
[M+Na-2H]- 469.18439 200.5
[M]+ 448.20917 200.1
[M]- 448.21027 200.1
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.