CID 10740713

Haterumaimide e

Structural Information

Molecular Formula
C20H29Cl2NO4
SMILES
C[C@]12C[C@H]([C@@H](C([C@@H]1[C@@H](CC(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C)Cl)Cl
InChI
InChI=1S/C20H29Cl2NO4/c1-9-5-14(25)16-19(2,3)17(22)12(21)8-20(16,4)11(9)7-13(24)10-6-15(26)23-18(10)27/h10-14,16-17,24-25H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,14-,16+,17+,20-/m1/s1
InChIKey
CNZMHUOBUUSVFA-RYYSXDGRSA-N
Compound name
(3R)-3-[(1S)-2-[(1S,4R,4aR,6R,7R,8aR)-6,7-dichloro-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.14737 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15465 193.1
[M+Na]+ 440.13659 200.6
[M-H]- 416.14009 194.3
[M+NH4]+ 435.18119 209.1
[M+K]+ 456.11053 192.8
[M+H-H2O]+ 400.14463 191.0
[M+HCOO]- 462.14557 191.1
[M+CH3COO]- 476.16122 219.7
[M+Na-2H]- 438.12204 186.7
[M]+ 417.14682 189.4
[M]- 417.14792 189.4
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.