CID 454494

Nsc634562

Structural Information

Molecular Formula
C38H50N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)[C@H]3CCCC[C@@H]3C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C38H50N14O6/c1-49-19-23(13-27(49)35(55)43-11-9-31(39)40)47-37(57)29-15-21(17-51(29)3)45-33(53)25-7-5-6-8-26(25)34(54)46-22-16-30(52(4)18-22)38(58)48-24-14-28(50(2)20-24)36(56)44-12-10-32(41)42/h13-20,25-26H,5-12H2,1-4H3,(H3,39,40)(H3,41,42)(H,43,55)(H,44,56)(H,45,53)(H,46,54)(H,47,57)(H,48,58)/t25-,26-/m0/s1
InChIKey
MFTBSPOQAIZBAS-UIOOFZCWSA-N
Compound name
(1S,2S)-1-N,2-N-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]cyclohexane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.40375 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.41103 282.5
[M+Na]+ 821.39297 286.0
[M-H]- 797.39647 283.4
[M+NH4]+ 816.43757 285.8
[M+K]+ 837.36691 292.5
[M+H-H2O]+ 781.40101 259.8
[M+HCOO]- 843.40195 285.4
[M+CH3COO]- 857.41760 287.5
[M+Na-2H]- 819.37842 301.8
[M]+ 798.40320 321.3
[M]- 798.40430 321.3
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.