CID 6478732

(e)-n'-[4-[[4-[(3-amino-3-imino-propyl)carbamoyl]-1h-pyrrol-2-yl]carbamoyl]-1h-pyrrol-2-yl]-n-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1h-pyrrol-3-yl]carbamoyl]-1h-pyrrol-3-yl]but-2-enediamide

Structural Information

Molecular Formula
C30H34N14O6
SMILES
C1=C(NC=C1NC(=O)/C=C/C(=O)NC2=CC(=CN2)C(=O)NC3=CC(=CN3)C(=O)NCCC(=N)N)C(=O)NC4=CNC(=C4)C(=O)NCCC(=N)N
InChI
InChI=1S/C30H34N14O6/c31-21(32)3-5-35-27(47)15-7-24(40-11-15)44-28(48)16-8-23(39-12-16)43-26(46)2-1-25(45)41-17-9-20(38-13-17)30(50)42-18-10-19(37-14-18)29(49)36-6-4-22(33)34/h1-2,7-14,37-40H,3-6H2,(H3,31,32)(H3,33,34)(H,35,47)(H,36,49)(H,41,45)(H,42,50)(H,43,46)(H,44,48)/b2-1+
InChIKey
CIWYESWBHPOKFL-OWOJBTEDSA-N
Compound name
(E)-N-[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]-N'-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]but-2-enediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.27856 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.28584 256.8
[M+Na]+ 709.26778 258.3
[M-H]- 685.27128 255.7
[M+NH4]+ 704.31238 259.1
[M+K]+ 725.24172 268.7
[M+H-H2O]+ 669.27582 233.6
[M+HCOO]- 731.27676 259.1
[M+CH3COO]- 745.29241 261.7
[M+Na-2H]- 707.25323 272.4
[M]+ 686.27801 292.0
[M]- 686.27911 292.0
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.