CID 91819764

Trichosetin(1-)

Structural Information

Molecular Formula
C21H29NO4
SMILES
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\C(=O)[C@@H](NC3=O)CO)/O)C
InChI
InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1
InChIKey
TYCWBBBQIATAJE-GEZPOGBYSA-N
Compound name
(3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

359.20966 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.21694 189.4
[M+Na]+ 382.19888 196.5
[M+NH4]+ 377.24348 195.5
[M+K]+ 398.17282 191.5
[M-H]- 358.20238 188.9
[M+Na-2H]- 380.18433 188.9
[M]+ 359.20911 189.8
[M]- 359.21021 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe