CID 138911118

19-o-acetylhorhammericine

Structural Information

Molecular Formula
C23H26N2O5
SMILES
C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)OC(=O)C
InChI
InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/t12-,17+,19+,21-,22+,23+/m1/s1
InChIKey
UHJSNZNSAVJLSA-TZQKRGQNSA-N
Compound name
methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-acetyloxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.18417 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.191446 198.4
[M+Na]+ 433.173388 205.8
[M-H]- 409.176894 202.0
[M+NH4]+ 428.217993 211.0
[M+K]+ 449.147328 201.7
[M+H-H2O]+ 393.181430 192.4
[M+HCOO]- 455.182371 202.8
[M+CH3COO]- 469.198021 205.5
[M+Na-2H]- 431.158836 197.7
[M]+ 410.18362142 203.7
[M]- 410.18471858 203.7
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.