CID 102324204

Horhammericine(1+)

Structural Information

Molecular Formula
C21H24N2O4
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)O
InChI
InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11-,15+,17+,19-,20+,21+/m1/s1
InChIKey
QVNXPWJNUKKMHP-JJGNIUBRSA-N
Compound name
methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-hydroxyethyl]-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

7
Patents

368.1736 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 187.1
[M+Na]+ 391.16282 195.5
[M-H]- 367.16632 189.9
[M+NH4]+ 386.20742 201.0
[M+K]+ 407.13676 190.4
[M+H-H2O]+ 351.17086 181.1
[M+HCOO]- 413.17180 191.7
[M+CH3COO]- 427.18745 194.8
[M+Na-2H]- 389.14827 187.8
[M]+ 368.17305 190.2
[M]- 368.17415 190.2
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.