CID 101883964

2-oxo-3(r)-hydroxy-13-n-desmethyl-lyngbyatoxin a

Structural Information

Molecular Formula
C26H37N3O4
SMILES
CC(C)[C@H]1C(=O)N[C@@H](C[C@]2(C3=C(N1)C=CC(=C3NC2=O)[C@](C)(CCC=C(C)C)C=C)O)CO
InChI
InChI=1S/C26H37N3O4/c1-7-25(6,12-8-9-15(2)3)18-10-11-19-20-22(18)29-24(32)26(20,33)13-17(14-30)27-23(31)21(28-19)16(4)5/h7,9-11,16-17,21,28,30,33H,1,8,12-14H2,2-6H3,(H,27,31)(H,29,32)/t17-,21-,25-,26+/m0/s1
InChIKey
IYWSJDFNYQWKPV-URWKRNFESA-N
Compound name
(1R,10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.2784 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.28568 217.1
[M+Na]+ 478.26762 215.7
[M-H]- 454.27112 215.6
[M+NH4]+ 473.31222 215.8
[M+K]+ 494.24156 214.4
[M+H-H2O]+ 438.27566 207.1
[M+HCOO]- 500.27660 216.0
[M+CH3COO]- 514.29225 216.1
[M+Na-2H]- 476.25307 216.0
[M]+ 455.27785 215.7
[M]- 455.27895 215.7
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.