CID 3061396

79120-77-7

Structural Information

Molecular Formula
C24H29N3O4
SMILES
CCNC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4C(=O)OC)C
InChI
InChI=1S/C24H29N3O4/c1-4-25-23(28)19-13-31-14(2)18-12-26-10-9-16-15-7-5-6-8-20(15)27(24(29)30-3)22(16)21(26)11-17(18)19/h5-8,13-14,17-18,21H,4,9-12H2,1-3H3,(H,25,28)/t14-,17-,18+,21-/m0/s1
InChIKey
ZVSYOXPPKAILOQ-HEFCWWFNSA-N
Compound name
methyl (1S,15R,16S,20S)-19-(ethylcarbamoyl)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.21582 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.22310 201.9
[M+Na]+ 446.20504 207.4
[M-H]- 422.20854 205.8
[M+NH4]+ 441.24964 213.2
[M+K]+ 462.17898 203.5
[M+H-H2O]+ 406.21308 192.3
[M+HCOO]- 468.21402 211.1
[M+CH3COO]- 482.22967 209.1
[M+Na-2H]- 444.19049 201.8
[M]+ 423.21527 202.6
[M]- 423.21637 202.6
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.