CID 508495

Butanediamide, n-[4-[[[4-[[[4-[[(3-amino-3-iminopropyl)amino]carbonyl]-1h-pyrrol-2-yl]amino]carbonyl]-1h-pyrrol-2-yl]amino]carbonyl]-1h-pyrrol-2-yl]-n'-[5-[[[5-[[[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]-

Structural Information

Molecular Formula
C40H44N18O8
SMILES
C1=C(NC=C1NC(=O)CCC(=O)NC2=CC(=CN2)C(=O)NC3=CC(=CN3)C(=O)NC4=CC(=CN4)C(=O)NCCC(=N)N)C(=O)NC5=CNC(=C5)C(=O)NC6=CNC(=C6)C(=O)NCCC(=N)N
InChI
InChI=1S/C40H44N18O8/c41-28(42)3-5-45-35(61)19-7-31(51-13-19)57-37(63)21-9-32(52-15-21)58-36(62)20-8-30(50-14-20)56-34(60)2-1-33(59)53-22-10-26(48-16-22)39(65)55-24-12-27(49-18-24)40(66)54-23-11-25(47-17-23)38(64)46-6-4-29(43)44/h7-18,47-52H,1-6H2,(H3,41,42)(H3,43,44)(H,45,61)(H,46,64)(H,53,59)(H,54,66)(H,55,65)(H,56,60)(H,57,63)(H,58,62)
InChIKey
AQIGTHPBUFRKBS-UHFFFAOYSA-N
Compound name
N-[4-[[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]-N'-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.35895 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.36623 295.8
[M+Na]+ 927.34817 297.3
[M-H]- 903.35167 295.6
[M+NH4]+ 922.39277 297.9
[M+K]+ 943.32211 310.2
[M+H-H2O]+ 887.35621 271.0
[M+HCOO]- 949.35715 296.6
[M+CH3COO]- 963.37280 297.8
[M+Na-2H]- 925.33362 306.2
[M]+ 904.35840 331.6
[M]- 904.35950 331.6
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.