CID 9588995

Rubomycin 13-(4''-methylpentylidene-2'')hydrazone hydrochloride

Structural Information

Molecular Formula
C33H41N3O9
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/N=C(\C)/CC(C)C)/C)O)N)O
InChI
InChI=1S/C33H41N3O9/c1-14(2)10-15(3)35-36-17(5)33(42)12-19-25(22(13-33)45-23-11-20(34)28(37)16(4)44-23)32(41)27-26(30(19)39)29(38)18-8-7-9-21(43-6)24(18)31(27)40/h7-9,14,16,20,22-23,28,37,39,41-42H,10-13,34H2,1-6H3/b35-15+,36-17+
InChIKey
JEQNWOLVGDTPHL-CURZXTPHSA-N
Compound name
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-9-[(E)-C-methyl-N-[(E)-4-methylpentan-2-ylideneamino]carbonimidoyl]-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.2843 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.29158 247.6
[M+Na]+ 646.27352 250.7
[M-H]- 622.27702 244.3
[M+NH4]+ 641.31812 248.8
[M+K]+ 662.24746 250.5
[M+H-H2O]+ 606.28156 238.3
[M+HCOO]- 668.28250 250.4
[M+CH3COO]- 682.29815 281.5
[M+Na-2H]- 644.25897 274.9
[M]+ 623.28375 268.1
[M]- 623.28485 268.1
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.