CID 101883963

2-oxo-3(r)-hydroxy-lyngbyatoxin a

Structural Information

Molecular Formula
C27H39N3O4
SMILES
CC(C)[C@H]1C(=O)N[C@@H](C[C@]2(C3=C(N1C)C=CC(=C3NC2=O)[C@](C)(CCC=C(C)C)C=C)O)CO
InChI
InChI=1S/C27H39N3O4/c1-8-26(6,13-9-10-16(2)3)19-11-12-20-21-22(19)29-25(33)27(21,34)14-18(15-31)28-24(32)23(17(4)5)30(20)7/h8,10-12,17-18,23,31,34H,1,9,13-15H2,2-7H3,(H,28,32)(H,29,33)/t18-,23-,26-,27+/m0/s1
InChIKey
AKAPGGFVVBCFAJ-RFERPQLCSA-N
Compound name
(1R,10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-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

469.29407 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.30135 217.3
[M+Na]+ 492.28329 215.7
[M-H]- 468.28679 215.7
[M+NH4]+ 487.32789 215.8
[M+K]+ 508.25723 214.4
[M+H-H2O]+ 452.29133 207.1
[M+HCOO]- 514.29227 216.0
[M+CH3COO]- 528.30792 216.1
[M+Na-2H]- 490.26874 216.0
[M]+ 469.29352 215.7
[M]- 469.29462 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.