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 207.4
[M+Na]+ 468.23565 208.9
[M-H]- 444.23915 206.7
[M+NH4]+ 463.28025 215.3
[M+K]+ 484.20959 203.9
[M+H-H2O]+ 428.24369 202.6
[M+HCOO]- 490.24463 209.7
[M+CH3COO]- 504.26028 228.6
[M+Na-2H]- 466.22110 197.5
[M]+ 445.24588 200.3
[M]- 445.24698 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.