CID 72400

5-iminodaunorubicin

Structural Information

Molecular Formula
C27H30N2O9
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=N)C(=CC=C5)OC)O)(C(=O)C)O)N)O
InChI
InChI=1S/C27H30N2O9/c1-10-23(31)14(28)7-17(37-10)38-16-9-27(35,11(2)30)8-13-19(16)26(34)20-21(25(13)33)24(32)12-5-4-6-15(36-3)18(12)22(20)29/h4-6,10,14,16-17,23,29,31,33-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,23+,27-/m0/s1
InChIKey
BLLIIPIJZPKUEG-HPTNQIKVSA-N
Compound name
(8S,10S)-8-acetyl-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

485
Patents

526.1951 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.20238 221.8
[M+Na]+ 549.18432 230.1
[M+NH4]+ 544.22892 226.0
[M+K]+ 565.15826 225.6
[M-H]- 525.18782 224.7
[M+Na-2H]- 547.16977 219.7
[M]+ 526.19455 223.3
[M]- 526.19565 223.3
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