CID 5289297

(1s,7s)-7-amino-n-[(2r,3s)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1h-pyrazolo[1,2-a]pyridazine-1-carboxamide

Structural Information

Molecular Formula
C28H44N6O4
SMILES
C1CCC(CC1)NC(=O)[C@H]([C@H](CCCCN)NC(=O)[C@@H]2CCN3N2C(=O)[C@@](CC3)(CC4=CC=CC=C4)N)O
InChI
InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1
InChIKey
FYDHYBJQXIEOSE-HXFQDRMMSA-N
Compound name
(3S,6S)-6-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.3424 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.34968 220.5
[M+Na]+ 551.33162 215.2
[M-H]- 527.33512 222.6
[M+NH4]+ 546.37622 224.1
[M+K]+ 567.30556 212.1
[M+H-H2O]+ 511.33966 210.4
[M+HCOO]- 573.34060 228.0
[M+CH3COO]- 587.35625 254.9
[M+Na-2H]- 549.31707 214.7
[M]+ 528.34185 209.1
[M]- 528.34295 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.