CID 388667

Nsc683683

Structural Information

Molecular Formula
C29H34N5O6
SMILES
CN(C)CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=C(C=CC(=C4C2=O)O)O
InChI
InChI=1S/C29H33N5O6/c1-32(2)15-13-30-20-9-10-21(25-24(20)28(37)26-22(35)11-12-23(36)27(26)29(25)38)31-14-16-34(3,4)17-18-5-7-19(8-6-18)33(39)40/h5-12H,13-17H2,1-4H3,(H3-,30,31,35,36,37,38)/p+1
InChIKey
JBWPASAUSPFQGZ-UHFFFAOYSA-O
Compound name
2-[[4-[2-(dimethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2509 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.25818 226.5
[M+Na]+ 571.24012 227.0
[M-H]- 547.24362 233.5
[M+NH4]+ 566.28472 230.3
[M+K]+ 587.21406 214.8
[M+H-H2O]+ 531.24816 222.4
[M+HCOO]- 593.24910 244.6
[M+CH3COO]- 607.26475 253.5
[M+Na-2H]- 569.22557 234.8
[M]+ 548.25035 226.3
[M]- 548.25145 226.3
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

No patent data available for this compound.