CID 6475832

Trans-vinyl (bis-imidazoles)-lexitropsin deriv

Structural Information

Molecular Formula
C30H38N18O6
SMILES
CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NCCC(=N)N)C)NC(=O)/C=C/C(=O)NC3=CN(C(=N3)C(=O)NC4=CN(C(=N4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C30H38N18O6/c1-45-13-19(41-23(45)27(51)35-9-7-15(31)32)43-29(53)25-39-17(11-47(25)3)37-21(49)5-6-22(50)38-18-12-48(4)26(40-18)30(54)44-20-14-46(2)24(42-20)28(52)36-10-8-16(33)34/h5-6,11-14H,7-10H2,1-4H3,(H3,31,32)(H3,33,34)(H,35,51)(H,36,52)(H,37,49)(H,38,50)(H,43,53)(H,44,54)/b6-5+
InChIKey
TZYHLGMVKUALPY-AATRIKPKSA-N
Compound name
(E)-N,N'-bis[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]but-2-enediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.32214 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.32942 271.8
[M+Na]+ 769.31136 273.3
[M-H]- 745.31486 265.5
[M+NH4]+ 764.35596 272.1
[M+K]+ 785.28530 275.4
[M+H-H2O]+ 729.31940 248.9
[M+HCOO]- 791.32034 271.9
[M+CH3COO]- 805.33599 274.1
[M+Na-2H]- 767.29681 278.4
[M]+ 746.32159 304.2
[M]- 746.32269 304.2
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.