CID 454499

Nsc643400

Structural Information

Molecular Formula
C48H58N18O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)[C@H]4CC[C@@H]4C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NCCC(=N)N)C)C)C
InChI
InChI=1S/C48H58N18O8/c1-61-21-27(13-33(61)43(69)53-11-9-39(49)50)57-47(73)37-17-29(23-65(37)5)59-45(71)35-15-25(19-63(35)3)55-41(67)31-7-8-32(31)42(68)56-26-16-36(64(4)20-26)46(72)60-30-18-38(66(6)24-30)48(74)58-28-14-34(62(2)22-28)44(70)54-12-10-40(51)52/h13-24,31-32H,7-12H2,1-6H3,(H3,49,50)(H3,51,52)(H,53,69)(H,54,70)(H,55,67)(H,56,68)(H,57,73)(H,58,74)(H,59,71)(H,60,72)/t31-,32-/m0/s1
InChIKey
SUCWAOXLANYZDG-ACHIHNKUSA-N
Compound name
(1S,2S)-1-N,2-N-bis[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]cyclobutane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1014.4685 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.4758 325.0
[M+Na]+ 1037.4577 329.1
[M-H]- 1013.4612 327.4
[M+NH4]+ 1032.5023 328.4
[M+K]+ 1053.4317 336.0
[M+H-H2O]+ 997.46576 301.9
[M+HCOO]- 1059.4667 326.6
[M+CH3COO]- 1073.4824 327.2
[M+Na-2H]- 1035.4432 338.1
[M]+ 1014.4680 364.3
[M]- 1014.4690 364.3
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.