CID 154700070

Ns00117780

Structural Information

Molecular Formula
C32H35NO13
SMILES
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CC(OCC7O2)OC
InChI
InChI=1S/C32H35NO13/c1-13-31-16(33-10-22(42-3)43-12-20(33)46-31)7-21(44-13)45-18-9-32(40,19(35)11-34)8-15-24(18)30(39)26-25(28(15)37)27(36)14-5-4-6-17(41-2)23(14)29(26)38/h4-6,13,16,18,20-22,31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20?,21-,22?,31+,32-/m0/s1
InChIKey
WZFKYQVEFUDASY-BXGVMUGRSA-N
Compound name
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S)-12-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2108 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.218076 246.2
[M+Na]+ 664.200018 247.9
[M-H]- 640.203524 240.6
[M+NH4]+ 659.244623 246.7
[M+K]+ 680.173958 246.5
[M+H-H2O]+ 624.208060 239.1
[M+HCOO]- 686.209001 248.4
[M+CH3COO]- 700.224651 252.2
[M+Na-2H]- 662.185466 260.8
[M]+ 641.21025142 254.4
[M]- 641.21134858 254.4
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.