CID 482861

Heptyl bis-netropsin

Structural Information

Molecular Formula
C38H53N15O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCCCNC(=O)C3=CN(C(=C3)NC(=O)C4=CN(C(=C4)NC(=O)CN=C(N)N)C)C
InChI
InChI=1S/C38H53N15O6/c1-50-22-26(17-27(50)36(58)44-13-11-29(39)40)47-37(59)28-16-25(21-51(28)2)46-32(54)10-8-6-5-7-9-12-43-34(56)23-14-31(53(4)19-23)49-35(57)24-15-30(52(3)20-24)48-33(55)18-45-38(41)42/h14-17,19-22H,5-13,18H2,1-4H3,(H3,39,40)(H,43,56)(H,44,58)(H,46,54)(H,47,59)(H,48,55)(H,49,57)(H4,41,42,45)
InChIKey
TWRNILDOFJUWGI-UHFFFAOYSA-N
Compound name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[8-[[5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]octanoylamino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.4303 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.43758 293.1
[M+Na]+ 838.41952 296.2
[M-H]- 814.42302 293.6
[M+NH4]+ 833.46412 296.2
[M+K]+ 854.39346 302.5
[M+H-H2O]+ 798.42756 271.0
[M+HCOO]- 860.42850 295.4
[M+CH3COO]- 874.44415 297.2
[M+Na-2H]- 836.40497 312.4
[M]+ 815.42975 331.9
[M]- 815.43085 331.9
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.