CID 10337896

Demethoxyfumitremorgin c

Structural Information

Molecular Formula
C21H23N3O2
SMILES
CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=CC=CC=C5N2)C
InChI
InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1
InChIKey
LQXCSIKDOISJTI-BZSNNMDCSA-N
Compound name
(1S,12S,15S)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

10
Patents

349.17902 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18630 186.8
[M+Na]+ 372.16824 194.9
[M-H]- 348.17174 188.5
[M+NH4]+ 367.21284 202.8
[M+K]+ 388.14218 187.0
[M+H-H2O]+ 332.17628 178.7
[M+HCOO]- 394.17722 196.1
[M+CH3COO]- 408.19287 195.1
[M+Na-2H]- 370.15369 183.8
[M]+ 349.17847 183.6
[M]- 349.17957 183.6
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

patents stripe