CID 16131942

6871-80-3

Structural Information

Molecular Formula
C58H27N3O10
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C(=O)NC4=C5C(=C6C(=C4)C7=CC(=C8C(=C7N6)C(=O)C9=CC=CC=C9C8=O)NC(=O)C1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O)C(=O)C1=CC=CC=C1C5=O
InChI
InChI=1S/C58H27N3O10/c62-49-27-9-1-3-11-29(27)51(64)39-21-25(17-19-35(39)49)57(70)59-41-23-37-38-24-42(60-58(71)26-18-20-36-40(22-26)52(65)30-12-4-2-10-28(30)50(36)63)44-46(56(69)34-16-8-6-14-32(34)54(44)67)48(38)61-47(37)45-43(41)53(66)31-13-5-7-15-33(31)55(45)68/h1-24,61H,(H,59,70)(H,60,71)
InChIKey
AJDLDTCLIYZCBZ-UHFFFAOYSA-N
Compound name
N-[28-[(9,10-dioxoanthracene-2-carbonyl)amino]-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2,4,7,9,11,14,17,20,22,24,27-dodecaen-4-yl]-9,10-dioxoanthracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

925.1696 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.176876 283.7
[M+Na]+ 948.158818 296.3
[M-H]- 924.162324 288.6
[M+NH4]+ 943.203423 290.6
[M+K]+ 964.132758 286.4
[M+H-H2O]+ 908.166860 271.7
[M+HCOO]- 970.167801 291.3
[M+CH3COO]- 984.183451 293.5
[M+Na-2H]- 946.144266 298.0
[M]+ 925.16905142 325.6
[M]- 925.17014858 325.6
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.