CID 9588993

Rubomycin 13-(heptylidene-3'')hydrazone hydrochloride

Structural Information

Molecular Formula
C34H43N3O9
SMILES
CCCC/C(=N/N=C(\C)/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)O)/CC
InChI
InChI=1S/C34H43N3O9/c1-6-8-10-18(7-2)37-36-17(4)34(43)14-20-26(23(15-34)46-24-13-21(35)29(38)16(3)45-24)33(42)28-27(31(20)40)30(39)19-11-9-12-22(44-5)25(19)32(28)41/h9,11-12,16,21,23-24,29,38,40,42-43H,6-8,10,13-15,35H2,1-5H3/b36-17+,37-18+
InChIKey
WWDGUROFMIUWOQ-MRNKNNPWSA-N
Compound name
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[(E)-N-[(E)-heptan-3-ylideneamino]-C-methylcarbonimidoyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.2999 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.30718 252.0
[M+Na]+ 660.28912 253.5
[M-H]- 636.29262 256.3
[M+NH4]+ 655.33372 253.9
[M+K]+ 676.26306 253.7
[M+H-H2O]+ 620.29716 242.0
[M+HCOO]- 682.29810 256.7
[M+CH3COO]- 696.31375 283.2
[M+Na-2H]- 658.27457 276.1
[M]+ 637.29935 267.8
[M]- 637.30045 267.8
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.