CID 482860

Pentyl bis-netropsin

Structural Information

Molecular Formula
C36H49N15O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCNC(=O)C3=CN(C(=C3)NC(=O)C4=CN(C(=C4)NC(=O)CN=C(N)N)C)C
InChI
InChI=1S/C36H49N15O6/c1-48-20-24(15-25(48)34(56)42-11-9-27(37)38)45-35(57)26-14-23(19-49(26)2)44-30(52)8-6-5-7-10-41-32(54)21-12-29(51(4)17-21)47-33(55)22-13-28(50(3)18-22)46-31(53)16-43-36(39)40/h12-15,17-20H,5-11,16H2,1-4H3,(H3,37,38)(H,41,54)(H,42,56)(H,44,52)(H,45,57)(H,46,53)(H,47,55)(H4,39,40,43)
InChIKey
DIEWJQSVOVDVID-UHFFFAOYSA-N
Compound name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[6-[[5-[[5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]hexanoylamino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

787.39905 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.40633 287.6
[M+Na]+ 810.38827 290.6
[M-H]- 786.39177 288.0
[M+NH4]+ 805.43287 290.7
[M+K]+ 826.36221 297.2
[M+H-H2O]+ 770.39631 265.6
[M+HCOO]- 832.39725 290.1
[M+CH3COO]- 846.41290 292.0
[M+Na-2H]- 808.37372 306.7
[M]+ 787.39850 326.5
[M]- 787.39960 326.5
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.