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]+ 977.48528 312.1
[M+Na]+ 999.46722 318.4
[M-H]- 975.47072 314.8
[M+NH4]+ 994.51182 316.4
[M+K]+ 1015.4412 323.1
[M+H-H2O]+ 959.47526 289.9
[M+HCOO]- 1021.4762 315.1
[M+CH3COO]- 1035.4919 316.1
[M+Na-2H]- 997.45267 322.2
[M]+ 976.47745 354.0
[M]- 976.47855 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.