CID 454487

Nsc634554

Structural Information

Molecular Formula
C38H44N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C38H44N14O6/c1-49-19-25(13-27(49)35(55)43-11-9-31(39)40)47-37(57)29-15-23(17-51(29)3)45-33(53)21-5-7-22(8-6-21)34(54)46-24-16-30(52(4)18-24)38(58)48-26-14-28(50(2)20-26)36(56)44-12-10-32(41)42/h5-8,13-20H,9-12H2,1-4H3,(H3,39,40)(H3,41,42)(H,43,55)(H,44,56)(H,45,53)(H,46,54)(H,47,57)(H,48,58)
InChIKey
QRKKSJBMFTUTPR-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.3568 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.36408 284.4
[M+Na]+ 815.34602 289.6
[M-H]- 791.34952 286.5
[M+NH4]+ 810.39062 288.6
[M+K]+ 831.31996 294.4
[M+H-H2O]+ 775.35406 261.8
[M+HCOO]- 837.35500 288.2
[M+CH3COO]- 851.37065 290.1
[M+Na-2H]- 813.33147 303.0
[M]+ 792.35625 327.6
[M]- 792.35735 327.6
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.