CID 20055012

Chembl20386

Structural Information

Molecular Formula
C36H48N2O12
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1OC3C[C@@H]([C@@H]([C@@H](O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N(C)C)O
InChI
InChI=1S/C36H48N2O12/c1-8-36(46)14-21(49-22-12-18(37(4)5)29(40)15(2)47-22)25-28(35(36)50-23-13-19(38(6)7)30(41)16(3)48-23)34(45)26-27(33(25)44)32(43)24-17(31(26)42)10-9-11-20(24)39/h9-11,15-16,18-19,21-23,29-30,35,39-41,44-46H,8,12-14H2,1-7H3/t15-,16-,18-,19-,21-,22-,23?,29+,30+,35+,36+/m0/s1
InChIKey
NWPIUETWDSWOKV-BBHKOLKQSA-N
Compound name
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-10-[(4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

700.32074 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.32802 262.6
[M+Na]+ 723.30996 266.5
[M-H]- 699.31346 259.7
[M+NH4]+ 718.35456 264.6
[M+K]+ 739.28390 260.0
[M+H-H2O]+ 683.31800 253.2
[M+HCOO]- 745.31894 265.9
[M+CH3COO]- 759.33459 269.3
[M+Na-2H]- 721.29541 290.9
[M]+ 700.32019 280.0
[M]- 700.32129 280.0
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

patents stripe