CID 389085

Nsc684746

Structural Information

Molecular Formula
C45H56N16O8
SMILES
CN1C=CN=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)NCC(=O)NCCCN(C)C)C)C)C)C)C
InChI
InChI=1S/C45H56N16O8/c1-55(2)14-9-11-46-38(63)21-49-41(65)33-18-29(24-58(33)5)52-43(67)35-19-30(25-60(35)7)53-42(66)34-16-27(22-59(34)6)50-37(62)10-12-48-40(64)32-17-28(23-57(32)4)51-44(68)36-20-31(26-61(36)8)54-45(69)39-47-13-15-56(39)3/h13,15-20,22-26H,9-12,14,21H2,1-8H3,(H,46,63)(H,48,64)(H,49,65)(H,50,62)(H,51,68)(H,52,67)(H,53,66)(H,54,69)
InChIKey
DHBUZCHUACRMBR-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[3-[[5-[[5-[[5-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]carbamoyl]-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-methylimidazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.4467 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.45398 297.6
[M+Na]+ 971.43592 304.2
[M-H]- 947.43942 298.9
[M+NH4]+ 966.48052 301.5
[M+K]+ 987.40986 307.0
[M+H-H2O]+ 931.44396 275.4
[M+HCOO]- 993.44490 300.6
[M+CH3COO]- 1007.4606 302.0
[M+Na-2H]- 969.42137 303.8
[M]+ 948.44615 338.4
[M]- 948.44725 338.4
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.