CID 454492

Nsc634560

Structural Information

Molecular Formula
C36H46N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)[C@@H]3CC[C@H]3C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C36H46N14O6/c1-47-17-21(11-25(47)33(53)41-9-7-29(37)38)45-35(55)27-13-19(15-49(27)3)43-31(51)23-5-6-24(23)32(52)44-20-14-28(50(4)16-20)36(56)46-22-12-26(48(2)18-22)34(54)42-10-8-30(39)40/h11-18,23-24H,5-10H2,1-4H3,(H3,37,38)(H3,39,40)(H,41,53)(H,42,54)(H,43,51)(H,44,52)(H,45,55)(H,46,56)/t23-,24-/m1/s1
InChIKey
QKZZKNLYPFFNAT-DNQXCXABSA-N
Compound name
(1R,2R)-1-N,2-N-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]cyclobutane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.3725 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.37978 285.9
[M+Na]+ 793.36172 289.4
[M-H]- 769.36522 286.6
[M+NH4]+ 788.40632 289.0
[M+K]+ 809.33566 295.0
[M+H-H2O]+ 753.36976 263.6
[M+HCOO]- 815.37070 288.6
[M+CH3COO]- 829.38635 290.5
[M+Na-2H]- 791.34717 303.0
[M]+ 770.37195 322.9
[M]- 770.37305 322.9
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.