CID 482858

Propyl bis-netropsin

Structural Information

Molecular Formula
C34H45N15O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCNC(=O)C3=CN(C(=C3)NC(=O)C4=CN(C(=C4)NC(=O)CN=C(N)N)C)C
InChI
InChI=1S/C34H45N15O6/c1-46-18-22(13-23(46)32(54)40-9-7-25(35)36)43-33(55)24-12-21(17-47(24)2)42-28(50)6-5-8-39-30(52)19-10-27(49(4)15-19)45-31(53)20-11-26(48(3)16-20)44-29(51)14-41-34(37)38/h10-13,15-18H,5-9,14H2,1-4H3,(H3,35,36)(H,39,52)(H,40,54)(H,42,50)(H,43,55)(H,44,51)(H,45,53)(H4,37,38,41)
InChIKey
KBMLWSWRCALHLX-UHFFFAOYSA-N
Compound name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[4-[[5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

759.36774 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.37502 282.1
[M+Na]+ 782.35696 285.1
[M-H]- 758.36046 282.5
[M+NH4]+ 777.40156 285.2
[M+K]+ 798.33090 292.0
[M+H-H2O]+ 742.36500 260.2
[M+HCOO]- 804.36594 284.7
[M+CH3COO]- 818.38159 286.7
[M+Na-2H]- 780.34241 301.0
[M]+ 759.36719 321.1
[M]- 759.36829 321.1
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.