CID 3036665

Dtxsid80983069

Structural Information

Molecular Formula
C42H55NO15
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6CC[C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)N(C)C)O
InChI
InChI=1S/C42H55NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-10,15,18-20,23-24,27-31,36,40,44-46,48,51H,8,11-14,16-17H2,1-7H3/t18-,19-,20-,23-,24-,27-,28-,29-,30-,31-,36-,40+,42+/m0/s1
InChIKey
VGXIKBCXEHBHIQ-DBKSDKBWSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

813.3572 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.36448 283.6
[M+Na]+ 836.34642 286.0
[M-H]- 812.34992 280.6
[M+NH4]+ 831.39102 284.9
[M+K]+ 852.32036 279.3
[M+H-H2O]+ 796.35446 275.8
[M+HCOO]- 858.35540 285.9
[M+CH3COO]- 872.37105 288.8
[M+Na-2H]- 834.33187 310.5
[M]+ 813.35665 298.4
[M]- 813.35775 298.4
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.