CID 482859

Butyl bis-netropsin

Structural Information

Molecular Formula
C35H47N15O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCNC(=O)C3=CN(C(=C3)NC(=O)C4=CN(C(=C4)NC(=O)CN=C(N)N)C)C
InChI
InChI=1S/C35H47N15O6/c1-47-19-23(14-24(47)33(55)41-10-8-26(36)37)44-34(56)25-13-22(18-48(25)2)43-29(51)7-5-6-9-40-31(53)20-11-28(50(4)16-20)46-32(54)21-12-27(49(3)17-21)45-30(52)15-42-35(38)39/h11-14,16-19H,5-10,15H2,1-4H3,(H3,36,37)(H,40,53)(H,41,55)(H,43,51)(H,44,56)(H,45,52)(H,46,54)(H4,38,39,42)
InChIKey
RUTLSNBPHCHGDR-UHFFFAOYSA-N
Compound name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[5-[[5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]pentanoylamino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

773.38336 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.39064 284.9
[M+Na]+ 796.37258 287.8
[M-H]- 772.37608 285.3
[M+NH4]+ 791.41718 287.9
[M+K]+ 812.34652 294.6
[M+H-H2O]+ 756.38062 262.9
[M+HCOO]- 818.38156 287.4
[M+CH3COO]- 832.39721 289.3
[M+Na-2H]- 794.35803 303.9
[M]+ 773.38281 323.8
[M]- 773.38391 323.8
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.