CID 49866627

(7s,9s)-7-((2r,4s,5s,6s)-4-(dimethylamino)-5-((2r,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-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione

Structural Information

Molecular Formula
C40H51NO13
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2C1)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/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31-,38-,39+,40+/m1/s1
InChIKey
OXPCRXLITLBLEY-ZVNFQBCFSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2R,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-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.33606 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.34334 274.3
[M+Na]+ 776.32528 277.1
[M-H]- 752.32878 270.3
[M+NH4]+ 771.36988 275.5
[M+K]+ 792.29922 270.7
[M+H-H2O]+ 736.33332 266.1
[M+HCOO]- 798.33426 276.7
[M+CH3COO]- 812.34991 279.8
[M+Na-2H]- 774.31073 300.1
[M]+ 753.33551 288.1
[M]- 753.33661 288.1
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.