CID 15959173

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

Structural Information

Molecular Formula
C47H60N16O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCC(=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/C47H60N16O8/c1-57(2)14-10-13-49-42(66)34-17-30(24-58(34)3)53-46(70)38-20-33(27-62(38)7)56-45(69)37-16-29(23-61(37)6)52-41(65)21-50-43(67)35-18-31(25-59(35)4)54-47(71)39-19-32(26-63(39)8)55-44(68)36-15-28(22-60(36)5)51-40(64)11-9-12-48/h15-20,22-27H,9-14,21,48H2,1-8H3,(H,49,66)(H,50,67)(H,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,68)(H,56,69)
InChIKey
FZUBGGOMPVQECJ-UHFFFAOYSA-N
Compound name
4-(4-aminobutanoylamino)-N-[5-[[5-[[2-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]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

976.478 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.485276 312.1
[M+Na]+ 999.467218 318.4
[M-H]- 975.470724 314.8
[M+NH4]+ 994.511823 316.4
[M+K]+ 1015.441158 323.1
[M+H-H2O]+ 959.475260 289.9
[M+HCOO]- 1021.476201 315.1
[M+CH3COO]- 1035.491851 316.1
[M+Na-2H]- 997.452666 322.2
[M]+ 976.47745142 354.0
[M]- 976.47854858 354.0
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.