CID 438926

Nsc684442

Structural Information

Molecular Formula
C28H34N6O4
SMILES
C1CC(NC1)C(=O)NCCNC2=C3C(=C(C=C2)NCCNC(=O)C4CCCN4)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C28H34N6O4/c35-25-17-5-1-2-6-18(17)26(36)24-20(32-14-16-34-28(38)22-8-4-12-30-22)10-9-19(23(24)25)31-13-15-33-27(37)21-7-3-11-29-21/h1-2,5-6,9-10,21-22,29-32H,3-4,7-8,11-16H2,(H,33,37)(H,34,38)
InChIKey
BKRUUJNVSXVUNH-UHFFFAOYSA-N
Compound name
N-[2-[[9,10-dioxo-4-[2-(pyrrolidine-2-carbonylamino)ethylamino]anthracen-1-yl]amino]ethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.26416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.27144 211.5
[M+Na]+ 541.25338 209.8
[M-H]- 517.25688 216.3
[M+NH4]+ 536.29798 216.6
[M+K]+ 557.22732 204.0
[M+H-H2O]+ 501.26142 201.8
[M+HCOO]- 563.26236 224.2
[M+CH3COO]- 577.27801 251.3
[M+Na-2H]- 539.23883 209.3
[M]+ 518.26361 203.8
[M]- 518.26471 203.8
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

No patent data available for this compound.