CID 155903234

Sch 210972 dianion

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-/m0/s1
InChIKey
AVZATKWNGXCSDN-IIRHHVPJSA-N
Compound name
(2S)-3-[(2S,4Z)-4-[[(1R,2S,4aR,6S,8R,8aS)-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

0
References

0
Patents

445.24643 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.25371 205.7
[M+Na]+ 468.23565 209.5
[M+NH4]+ 463.28025 207.3
[M+K]+ 484.20959 210.3
[M-H]- 444.23915 202.4
[M+Na-2H]- 466.22110 200.8
[M]+ 445.24588 204.4
[M]- 445.24698 204.4
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.