CID 389087

Nsc684748

Structural Information

Molecular Formula
C47H60N16O8
SMILES
CN1C=CN=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)NCCC(=O)NCCCN(C)C)C)C)C)C)C
InChI
InChI=1S/C47H60N16O8/c1-57(2)17-10-14-48-39(64)12-15-51-43(67)35-21-31(26-60(35)5)54-45(69)37-22-32(27-62(37)7)55-44(68)36-19-29(24-61(36)6)52-40(65)11-9-13-50-42(66)34-20-30(25-59(34)4)53-46(70)38-23-33(28-63(38)8)56-47(71)41-49-16-18-58(41)3/h16,18-28H,9-15,17H2,1-8H3,(H,48,64)(H,50,66)(H,51,67)(H,52,65)(H,53,70)(H,54,69)(H,55,68)(H,56,71)
InChIKey
LZDZXXQLDXDJEY-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-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-methylimidazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

976.478 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.48528 302.7
[M+Na]+ 999.46722 309.2
[M-H]- 975.47072 303.9
[M+NH4]+ 994.51182 306.5
[M+K]+ 1015.4412 311.8
[M+H-H2O]+ 959.47526 280.3
[M+HCOO]- 1021.4762 305.5
[M+CH3COO]- 1035.4919 306.8
[M+Na-2H]- 997.45267 309.0
[M]+ 976.47745 343.3
[M]- 976.47855 343.3
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

patents stripe