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
2
Annotation Hits

12
References

13
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.