CID 15959172

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

Structural Information

Molecular Formula
C48H62N16O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=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/C48H62N16O8/c1-58(2)16-10-14-50-43(67)35-19-31(25-59(35)3)54-47(71)39-22-34(28-63(39)7)57-46(70)38-18-30(24-62(38)6)53-42(66)12-15-51-44(68)36-20-32(26-60(36)4)55-48(72)40-21-33(27-64(40)8)56-45(69)37-17-29(23-61(37)5)52-41(65)11-9-13-49/h17-28H,9-16,49H2,1-8H3,(H,50,67)(H,51,68)(H,52,65)(H,53,66)(H,54,71)(H,55,72)(H,56,69)(H,57,70)
InChIKey
WVEBJRCHPZMWID-UHFFFAOYSA-N
Compound name
4-(4-aminobutanoylamino)-N-[5-[[5-[[3-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]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

990.49365 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.50093 314.6
[M+Na]+ 1013.4829 320.9
[M-H]- 989.48637 317.3
[M+NH4]+ 1008.5275 318.8
[M+K]+ 1029.4568 325.5
[M+H-H2O]+ 973.49091 292.3
[M+HCOO]- 1035.4919 317.5
[M+CH3COO]- 1049.5075 318.5
[M+Na-2H]- 1011.4683 324.8
[M]+ 990.49310 356.4
[M]- 990.49420 356.4
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.