CID 9568073

Nsc612111

Structural Information

Molecular Formula
C34H38N4O6
SMILES
CN1C2C3(C4(C5=C(C2)C=CC(=C5OC4/C(=N/N=C\6/C7OC8=C(C=CC9=C8C72C(C(C9)N(CC2)C)(CC6)O)O)/CC3)O)CC1)O
InChI
InChI=1S/C34H38N4O6/c1-37-13-11-31-25-17-3-5-21(39)27(25)43-29(31)19(7-9-33(31,41)23(37)15-17)35-36-20-8-10-34(42)24-16-18-4-6-22(40)28-26(18)32(34,30(20)44-28)12-14-38(24)2/h3-6,23-24,29-30,39-42H,7-16H2,1-2H3/b35-19+,36-20+
InChIKey
WKXKOQQVFYOJBC-CQFWSYKGSA-N
Compound name
(7E)-7-[(E)-(4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.2791 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.28638 212.7
[M+Na]+ 621.26832 215.2
[M-H]- 597.27182 215.8
[M+NH4]+ 616.31292 225.0
[M+K]+ 637.24226 210.8
[M+H-H2O]+ 581.27636 196.1
[M+HCOO]- 643.27730 204.8
[M+CH3COO]- 657.29295 214.8
[M+Na-2H]- 619.25377 264.6
[M]+ 598.27855 209.4
[M]- 598.27965 209.4
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.