CID 91820316

N1-hydroxy-roquefortine c

Structural Information

Molecular Formula
C22H23N5O3
SMILES
CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)O
InChI
InChI=1S/C22H23N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
InChIKey
NNCYWYKIMLRIRQ-OQLLNIDSSA-N
Compound name
(4E)-16-hydroxy-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

405.18008 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18736 197.4
[M+Na]+ 428.16930 205.7
[M+NH4]+ 423.21390 202.7
[M+K]+ 444.14324 205.4
[M-H]- 404.17280 195.4
[M+Na-2H]- 426.15475 197.0
[M]+ 405.17953 197.6
[M]- 405.18063 197.6
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.