CID 508492

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]propanediamide

Structural Information

Molecular Formula
C29H34N14O6
SMILES
C1=C(NC=C1NC(=O)CC(=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/C29H34N14O6/c30-20(31)1-3-34-26(46)14-5-23(39-10-14)43-27(47)15-6-22(38-11-15)42-25(45)9-24(44)40-16-7-19(37-12-16)29(49)41-17-8-18(36-13-17)28(48)35-4-2-21(32)33/h5-8,10-13,36-39H,1-4,9H2,(H3,30,31)(H3,32,33)(H,34,46)(H,35,48)(H,40,44)(H,41,49)(H,42,45)(H,43,47)
InChIKey
WPWPSBVTJYHMJX-UHFFFAOYSA-N
Compound name
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]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.27856 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.28584 255.9
[M+Na]+ 697.26778 257.6
[M-H]- 673.27128 254.8
[M+NH4]+ 692.31238 258.3
[M+K]+ 713.24172 268.1
[M+H-H2O]+ 657.27582 232.9
[M+HCOO]- 719.27676 258.4
[M+CH3COO]- 733.29241 261.0
[M+Na-2H]- 695.25323 271.6
[M]+ 674.27801 291.3
[M]- 674.27911 291.3
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.

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No patent data available for this compound.