CID 107865

3,5,12-trihydroxy-3-(1-hydroxyethyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside

Structural Information

Molecular Formula
C26H29NO9
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)([C@H](C)O)O)N)O
InChI
InChI=1S/C26H29NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10-11,15-17,21,28-29,32-34H,7-9,27H2,1-2H3/t10-,11-,15-,16?,17-,21+,26-/m0/s1
InChIKey
KMIBSUUWQWSRQV-KESCCHOKSA-N
Compound name
(9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1S)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

23
Patents

499.18423 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19151 215.4
[M+Na]+ 522.17345 224.4
[M+NH4]+ 517.21805 220.4
[M+K]+ 538.14739 219.9
[M-H]- 498.17695 218.0
[M+Na-2H]- 520.15890 213.6
[M]+ 499.18368 217.1
[M]- 499.18478 217.1
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

patents stripe