CID 58422587

Schembl12265911

Structural Information

Molecular Formula
C46H42N4O8
SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C(=CC(=C4)[N+](=O)[O-])OC)CC5=CC=C(C=C5)CN6C7=CC=CC=C7C(C68C=CC9=C(O8)C(=CC(=C9)[N+](=O)[O-])OC)(C)C)C
InChI
InChI=1S/C46H42N4O8/c1-43(2)35-11-7-9-13-37(35)47(45(43)21-19-31-23-33(49(51)52)25-39(55-5)41(31)57-45)27-29-15-17-30(18-16-29)28-48-38-14-10-8-12-36(38)44(3,4)46(48)22-20-32-24-34(50(53)54)26-40(56-6)42(32)58-46/h7-26H,27-28H2,1-6H3
InChIKey
YSXOQZNADUGMEE-UHFFFAOYSA-N
Compound name
8-methoxy-1'-[[4-[(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

778.3003 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.30758 277.7
[M+Na]+ 801.28952 278.2
[M-H]- 777.29302 290.7
[M+NH4]+ 796.33412 278.1
[M+K]+ 817.26346 269.0
[M+H-H2O]+ 761.29756 265.9
[M+HCOO]- 823.29850 282.3
[M+CH3COO]- 837.31415 280.3
[M+Na-2H]- 799.27497 267.6
[M]+ 778.29975 278.8
[M]- 778.30085 278.8
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

patents stripe