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]+ 411.19145 198.4
[M+Na]+ 433.17339 205.8
[M-H]- 409.17689 202.0
[M+NH4]+ 428.21799 211.0
[M+K]+ 449.14733 201.7
[M+H-H2O]+ 393.18143 192.4
[M+HCOO]- 455.18237 202.8
[M+CH3COO]- 469.19802 205.5
[M+Na-2H]- 431.15884 197.7
[M]+ 410.18362 203.7
[M]- 410.18472 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.