CID 92032677

Ns00055828

Structural Information

Molecular Formula
C22H28N2O4
SMILES
C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@H](C(O1)OC)C(=O)OC)NC5=CC=CC=C45
InChI
InChI=1S/C22H28N2O4/c1-12-16-11-24-9-8-14-13-6-4-5-7-17(13)23-20(14)18(24)10-15(16)19(21(25)26-2)22(27-3)28-12/h4-7,12,15-16,18-19,22-23H,8-11H2,1-3H3/t12-,15-,16+,18-,19-,22?/m0/s1
InChIKey
IXOBRDZTISLXQS-AMNPBPSFSA-N
Compound name
methyl (1S,15R,16S,19R,20S)-18-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2049 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.212176 191.9
[M+Na]+ 407.194118 197.9
[M-H]- 383.197624 194.5
[M+NH4]+ 402.238723 204.5
[M+K]+ 423.168058 193.5
[M+H-H2O]+ 367.202160 182.9
[M+HCOO]- 429.203101 198.7
[M+CH3COO]- 443.218751 199.4
[M+Na-2H]- 405.179566 191.7
[M]+ 384.20435142 190.9
[M]- 384.20544858 190.9
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.