CID 9588991

128948-02-7

Structural Information

Molecular Formula
C33H41N3O9
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)/C
InChI
InChI=1S/C33H41N3O9/c1-6-7-9-15(2)35-36-17(4)33(42)13-19-25(22(14-33)45-23-12-20(34)28(37)16(3)44-23)32(41)27-26(30(19)39)29(38)18-10-8-11-21(43-5)24(18)31(27)40/h8,10-11,16,20,22-23,28,37,39,41-42H,6-7,9,12-14,34H2,1-5H3/b35-15+,36-17+
InChIKey
MSEZZZNMOAREJA-CURZXTPHSA-N
Compound name
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[(E)-N-[(E)-hexan-2-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

623.2843 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.29158 248.0
[M+Na]+ 646.27352 250.0
[M-H]- 622.27702 252.5
[M+NH4]+ 641.31812 250.6
[M+K]+ 662.24746 250.4
[M+H-H2O]+ 606.28156 238.2
[M+HCOO]- 668.28250 253.1
[M+CH3COO]- 682.29815 280.5
[M+Na-2H]- 644.25897 273.3
[M]+ 623.28375 249.4
[M]- 623.28485 249.4
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.