CID 384021

Nsc673131

Structural Information

Molecular Formula
C33H45N9O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C)NC(=O)CCCN4C=CC(=C4CO)CO
InChI
InChI=1S/C33H45N9O6/c1-38(2)11-7-10-34-31(46)26-15-24(18-39(26)3)36-33(48)28-16-25(19-41(28)5)37-32(47)27-14-23(17-40(27)4)35-30(45)8-6-12-42-13-9-22(20-43)29(42)21-44/h9,13-19,43-44H,6-8,10-12,20-21H2,1-5H3,(H,34,46)(H,35,45)(H,36,48)(H,37,47)
InChIKey
SLUKQHRPTGAJFO-UHFFFAOYSA-N
Compound name
4-[4-[2,3-bis(hydroxymethyl)pyrrol-1-yl]butanoylamino]-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.3493 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.35658 254.1
[M+Na]+ 686.33852 261.7
[M-H]- 662.34202 254.0
[M+NH4]+ 681.38312 257.7
[M+K]+ 702.31246 262.2
[M+H-H2O]+ 646.34656 233.9
[M+HCOO]- 708.34750 258.4
[M+CH3COO]- 722.36315 282.4
[M+Na-2H]- 684.32397 261.5
[M]+ 663.34875 283.9
[M]- 663.34985 283.9
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.