CID 5288114

Db03219

Structural Information

Molecular Formula
C40H51NO14
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O
InChI
InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27+,28+,29+,30+,37-,38+,39-,40-/m1/s1
InChIKey
OQDCVONZQOVIMP-UNQJTBPASA-N
Compound name
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.33093 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.338206 274.9
[M+Na]+ 792.320148 277.7
[M-H]- 768.323654 271.0
[M+NH4]+ 787.364753 276.2
[M+K]+ 808.294088 271.6
[M+H-H2O]+ 752.328190 267.4
[M+HCOO]- 814.329131 277.4
[M+CH3COO]- 828.344781 280.5
[M+Na-2H]- 790.305596 301.2
[M]+ 769.33038142 288.4
[M]- 769.33147858 288.4
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.