CID 6451403

Einecs 219-548-9

Structural Information

Molecular Formula
C45H21N3O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC5=C6C(=O)C=C7C8=C(C=CC(=C86)C=C5C=C4)C9=C1N7N=C2C1=C(C=C9)C=C1C2=CC(=O)C=C1
InChI
InChI=1S/C45H21N3O4/c49-26-13-9-22-17-24-11-15-28-27-14-10-23-16-21-8-12-25(46-34-7-3-6-31-39(34)45(52)30-5-2-1-4-29(30)44(31)51)18-32(21)41-36(50)20-35(40(27)37(23)41)48-43(28)38(24)42(47-48)33(22)19-26/h1-20,46H
InChIKey
IMUYOSVRWSMMAN-UHFFFAOYSA-N
Compound name
25-[(9,10-dioxoanthracen-1-yl)amino]-2,33-diazanonacyclo[18.10.2.12,5.03,16.04,13.06,11.017,31.022,27.028,32]tritriaconta-1(30),3(16),4(13),5(33),6,9,11,14,17(31),18,20(32),21,23,25,27-pentadecaene-8,29-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.1532 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.16048 237.1
[M+Na]+ 690.14242 243.2
[M-H]- 666.14592 245.6
[M+NH4]+ 685.18702 241.4
[M+K]+ 706.11636 236.2
[M+H-H2O]+ 650.15046 215.3
[M+HCOO]- 712.15140 242.4
[M+CH3COO]- 726.16705 239.6
[M+Na-2H]- 688.12787 242.4
[M]+ 667.15265 242.9
[M]- 667.15375 242.9
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.