CID 91820590

Roquefortine l

Structural Information

Molecular Formula
C22H21N5O3
SMILES
CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-]
InChI
InChI=1S/C22H21N5O3/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/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
InChIKey
JKXUAFUJOVITSU-OQLLNIDSSA-N
Compound name
(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

403.16443 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17171 203.8
[M+Na]+ 426.15365 211.5
[M-H]- 402.15715 204.7
[M+NH4]+ 421.19825 215.6
[M+K]+ 442.12759 198.7
[M+H-H2O]+ 386.16169 200.2
[M+HCOO]- 448.16263 211.4
[M+CH3COO]- 462.17828 208.8
[M+Na-2H]- 424.13910 204.2
[M]+ 403.16388 198.3
[M]- 403.16498 198.3
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.