CID 54711812

Sch 210971

Structural Information

Molecular Formula
C25H35NO6
SMILES
C/C=C(\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1/C(=C/3\C(=O)[C@H](NC3=O)C[C@@](C)(C(=O)O)O)/O)C)C
InChI
InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1
InChIKey
AVZATKWNGXCSDN-UPZXKQCMSA-N
Compound name
(2S)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

445.24643 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.253706 207.4
[M+Na]+ 468.235648 208.9
[M-H]- 444.239154 206.7
[M+NH4]+ 463.280253 215.3
[M+K]+ 484.209588 203.9
[M+H-H2O]+ 428.243690 202.6
[M+HCOO]- 490.244631 209.7
[M+CH3COO]- 504.260281 228.6
[M+Na-2H]- 466.221096 197.5
[M]+ 445.24588142 200.3
[M]- 445.24697858 200.3
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