CID 482857

Ethyl bis-netropsin

Structural Information

Molecular Formula
C33H43N15O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCNC(=O)C3=CN(C(=C3)NC(=O)C4=CN(C(=C4)NC(=O)CN=C(N)N)C)C
InChI
InChI=1S/C33H43N15O6/c1-45-17-21(12-22(45)31(53)39-7-5-24(34)35)42-32(54)23-11-20(16-46(23)2)41-27(49)6-8-38-29(51)18-9-26(48(4)14-18)44-30(52)19-10-25(47(3)15-19)43-28(50)13-40-33(36)37/h9-12,14-17H,5-8,13H2,1-4H3,(H3,34,35)(H,38,51)(H,39,53)(H,41,49)(H,42,54)(H,43,50)(H,44,52)(H4,36,37,40)
InChIKey
FNURHIXVEOBBHG-UHFFFAOYSA-N
Compound name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

745.35205 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.35933 279.3
[M+Na]+ 768.34127 282.3
[M-H]- 744.34477 279.7
[M+NH4]+ 763.38587 282.4
[M+K]+ 784.31521 289.3
[M+H-H2O]+ 728.34931 257.5
[M+HCOO]- 790.35025 282.0
[M+CH3COO]- 804.36590 284.1
[M+Na-2H]- 766.32672 298.1
[M]+ 745.35150 318.4
[M]- 745.35260 318.4
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.