CID 6394998

Nsc612113

Structural Information

Molecular Formula
C38H42N4O6
SMILES
C=CCN1C2C3(C4(C5=C(C2)C=CC(=C5OC4/C(=N\N=C\6/C7OC8=C(C=CC9=C8C72C(C(C9)N(CC2)CC=C)(CC6)O)O)/CC3)O)CC1)O
InChI
InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23-,40-24-
InChIKey
AJPSBXJNFJCCBI-XCKRHRGHSA-N
Compound name
(7Z)-7-[(Z)-(4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-prop-2-enyl-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
2
Annotation Hits

205
References

1989
Patents

650.3104 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.31768 225.2
[M+Na]+ 673.29962 226.2
[M-H]- 649.30312 227.3
[M+NH4]+ 668.34422 235.1
[M+K]+ 689.27356 220.5
[M+H-H2O]+ 633.30766 208.1
[M+HCOO]- 695.30860 216.1
[M+CH3COO]- 709.32425 225.6
[M+Na-2H]- 671.28507 271.8
[M]+ 650.30985 221.3
[M]- 650.31095 221.3
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

patents stripe