CID 42608377

Scyphostatin a

Structural Information

Molecular Formula
C31H45NO5
SMILES
CC[C@@H](C)/C=C(\C)/C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C=C/C(=O)N[C@@H](C[C@@]1([C@@H]2[C@@H](O2)C=CC1=O)O)CO
InChI
InChI=1S/C31H45NO5/c1-6-22(2)17-24(4)19-25(5)18-23(3)13-11-9-7-8-10-12-14-29(35)32-26(21-33)20-31(36)28(34)16-15-27-30(31)37-27/h7-17,22-23,25-27,30,33,36H,6,18-21H2,1-5H3,(H,32,35)/b9-7+,10-8+,13-11+,14-12+,24-17+/t22-,23+,25+,26+,27+,30+,31-/m1/s1
InChIKey
CCAHAWZXHIPJRB-NAKAOWIOSA-N
Compound name
(2E,4E,6E,8E,10R,12S,14E,16R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-10,12,14,16-tetramethyloctadeca-2,4,6,8,14-pentaenamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.32977 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.33705 225.3
[M+Na]+ 534.31899 226.0
[M-H]- 510.32249 225.3
[M+NH4]+ 529.36359 227.3
[M+K]+ 550.29293 219.8
[M+H-H2O]+ 494.32703 219.7
[M+HCOO]- 556.32797 233.0
[M+CH3COO]- 570.34362 246.5
[M+Na-2H]- 532.30444 217.2
[M]+ 511.32922 230.1
[M]- 511.33032 230.1
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.