CID 3078109

3'-desamino-3'-dimethylformamidinedoxorubicin hydrochloride

Structural Information

Molecular Formula
C31H36N2O10
SMILES
CCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N=CN(C)C)O
InChI
InChI=1S/C31H36N2O10/c1-6-20(34)31(40)11-16-23(19(12-31)43-21-10-17(32-13-33(3)4)26(35)14(2)42-21)30(39)25-24(28(16)37)27(36)15-8-7-9-18(41-5)22(15)29(25)38/h7-9,13-14,17,19,21,26,35,37,39-40H,6,10-12H2,1-5H3
InChIKey
JFHTZNBFJNPCOQ-UHFFFAOYSA-N
Compound name
N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.237 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.24428 237.0
[M+Na]+ 619.22622 240.2
[M-H]- 595.22972 242.5
[M+NH4]+ 614.27082 241.0
[M+K]+ 635.20016 241.6
[M+H-H2O]+ 579.23426 227.3
[M+HCOO]- 641.23520 242.5
[M+CH3COO]- 655.25085 272.5
[M+Na-2H]- 617.21167 234.5
[M]+ 596.23645 240.7
[M]- 596.23755 240.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.