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]+ 642.21808 246.2
[M+Na]+ 664.20002 247.9
[M-H]- 640.20352 240.6
[M+NH4]+ 659.24462 246.7
[M+K]+ 680.17396 246.5
[M+H-H2O]+ 624.20806 239.1
[M+HCOO]- 686.20900 248.4
[M+CH3COO]- 700.22465 252.2
[M+Na-2H]- 662.18547 260.8
[M]+ 641.21025 254.4
[M]- 641.21135 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.