CID 389089

Nsc684749

Structural Information

Molecular Formula
C31H41N11O5
SMILES
CN1C=CN=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=O)NCCCN(C)C)C)C)C
InChI
InChI=1S/C31H41N11O5/c1-38(2)12-7-9-32-26(43)8-10-34-28(44)23-14-20(17-40(23)4)35-29(45)24-15-21(18-41(24)5)36-30(46)25-16-22(19-42(25)6)37-31(47)27-33-11-13-39(27)3/h11,13-19H,7-10,12H2,1-6H3,(H,32,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47)
InChIKey
NCFLEKZHRQALKT-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.3292 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33648 249.3
[M+Na]+ 670.31842 256.2
[M-H]- 646.32192 248.2
[M+NH4]+ 665.36302 252.6
[M+K]+ 686.29236 255.9
[M+H-H2O]+ 630.32646 228.6
[M+HCOO]- 692.32740 253.3
[M+CH3COO]- 706.34305 284.1
[M+Na-2H]- 668.30387 256.3
[M]+ 647.32865 282.3
[M]- 647.32975 282.3
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.