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 245.7
[M+Na]+ 664.20002 246.5
[M+NH4]+ 659.24462 245.4
[M+K]+ 680.17396 252.7
[M-H]- 640.20352 239.8
[M+Na-2H]- 662.18547 259.2
[M]+ 641.21025 243.7
[M]- 641.21135 243.7
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.