CID 15959171

.gamma.-but-py-py-py-.gamma.-but-py-py-py-conh(ch2)3n(ch3)2

Structural Information

Molecular Formula
C49H64N16O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCC(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NCCCN(C)C)C)C)C)C)C)NC(=O)CCCN
InChI
InChI=1S/C49H64N16O8/c1-59(2)17-11-16-52-45(69)37-21-33(27-61(37)4)56-49(73)41-23-35(29-65(41)8)58-47(71)39-19-31(25-63(39)6)54-43(67)13-10-15-51-44(68)36-20-32(26-60(36)3)55-48(72)40-22-34(28-64(40)7)57-46(70)38-18-30(24-62(38)5)53-42(66)12-9-14-50/h18-29H,9-17,50H2,1-8H3,(H,51,68)(H,52,69)(H,53,66)(H,54,67)(H,55,72)(H,56,73)(H,57,70)(H,58,71)
InChIKey
LKIYIDPCKVDWNW-UHFFFAOYSA-N
Compound name
4-(4-aminobutanoylamino)-N-[5-[[5-[[4-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1004.5093 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.5166 317.1
[M+Na]+ 1027.4985 323.4
[M-H]- 1003.5020 319.8
[M+NH4]+ 1022.5431 321.3
[M+K]+ 1043.4725 327.8
[M+H-H2O]+ 987.50656 294.7
[M+HCOO]- 1049.5075 319.9
[M+CH3COO]- 1063.5232 320.8
[M+Na-2H]- 1025.4840 327.4
[M]+ 1004.5088 358.8
[M]- 1004.5098 358.8
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.