CID 102515481

4'-methoxycyclopeptin

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)
InChIKey
UOYDZPKQPOLDIR-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

310.13174 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 172.1
[M+Na]+ 333.12096 179.6
[M-H]- 309.12446 177.2
[M+NH4]+ 328.16556 184.0
[M+K]+ 349.09490 179.1
[M+H-H2O]+ 293.12900 163.7
[M+HCOO]- 355.12994 188.4
[M+CH3COO]- 369.14559 182.1
[M+Na-2H]- 331.10641 174.9
[M]+ 310.13119 169.5
[M]- 310.13229 169.5
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