CID 151897

Sabarubicin

Structural Information

Molecular Formula
C32H37NO13
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2O)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=CC=CC=C6C5=O)O)(C(=O)CO)O)C)N)O
InChI
InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1
InChIKey
VQHRZZISQVWPLK-UIRGBLDSSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

1068
Patents

643.2265 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.23378 243.4
[M+Na]+ 666.21572 243.6
[M+NH4]+ 661.26032 243.5
[M+K]+ 682.18966 248.9
[M-H]- 642.21922 237.3
[M+Na-2H]- 664.20117 261.9
[M]+ 643.22595 241.7
[M]- 643.22705 241.7
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

patents stripe