CID 57164040

Zorubicin

Structural Information

Molecular Formula
C34H35N3O10
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O
InChI
InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/t15-,20-,22-,23-,28+,34-/m0/s1
InChIKey
FBTUMDXHSRTGRV-BJISBDEGSA-N
Compound name
N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

90
References

72981
Patents

645.23224 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.23952 247.9
[M+Na]+ 668.22146 253.0
[M-H]- 644.22496 245.8
[M+NH4]+ 663.26606 250.5
[M+K]+ 684.19540 246.9
[M+H-H2O]+ 628.22950 234.2
[M+HCOO]- 690.23044 252.1
[M+CH3COO]- 704.24609 255.8
[M+Na-2H]- 666.20691 275.0
[M]+ 645.23169 270.5
[M]- 645.23279 270.5
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