CID 3041122

53492-09-4

Structural Information

Molecular Formula
C22H26N2O5
SMILES
COC1=CC=CC2=C1N3C4=C2CCN5[C@H]4C6(CCO[C@H]6CC5)C[C@@]3(C(=O)OC)O
InChI
InChI=1S/C22H26N2O5/c1-27-15-5-3-4-13-14-6-9-23-10-7-16-21(8-11-29-16)12-22(26,20(25)28-2)24(17(13)15)18(14)19(21)23/h3-5,16,19,26H,6-12H2,1-2H3/t16-,19+,21?,22-/m0/s1
InChIKey
QDDMEOMLOUPIRE-QAWJAUKMSA-N
Compound name
methyl (3S,17S,21S)-3-hydroxy-6-methoxy-18-oxa-4,14-diazahexacyclo[9.9.2.01,17.04,22.05,10.014,21]docosa-5(10),6,8,11(22)-tetraene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.18417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19145 192.8
[M+Na]+ 421.17339 202.8
[M+NH4]+ 416.21799 203.6
[M+K]+ 437.14733 197.1
[M-H]- 397.17689 194.5
[M+Na-2H]- 419.15884 192.4
[M]+ 398.18362 194.9
[M]- 398.18472 194.9
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.