CID 6473817

Chembl1183765

Structural Information

Molecular Formula
C34H42N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)/C=C/C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C34H42N14O6/c1-45-17-21(13-23(45)31(51)39-9-7-27(35)36)43-33(53)25-11-19(15-47(25)3)41-29(49)5-6-30(50)42-20-12-26(48(4)16-20)34(54)44-22-14-24(46(2)18-22)32(52)40-10-8-28(37)38/h5-6,11-18H,7-10H2,1-4H3,(H3,35,36)(H3,37,38)(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,43,53)(H,44,54)/b6-5+
InChIKey
SKBDTLZWVAMCKA-AATRIKPKSA-N
Compound name
(E)-N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]but-2-enediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

742.3412 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.34848 276.2
[M+Na]+ 765.33042 279.6
[M-H]- 741.33392 276.9
[M+NH4]+ 760.37502 279.4
[M+K]+ 781.30436 285.6
[M+H-H2O]+ 725.33846 254.3
[M+HCOO]- 787.33940 279.2
[M+CH3COO]- 801.35505 281.4
[M+Na-2H]- 763.31587 293.5
[M]+ 742.34065 314.9
[M]- 742.34175 314.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.