CID 9801980

Haterumaimide d

Structural Information

Molecular Formula
C20H27Cl2NO4
SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@H]1C[C@@H]([C@H]3CC(=O)NC3=O)O)(C[C@H]([C@@H](C2(C)C)Cl)Cl)C
InChI
InChI=1S/C20H27Cl2NO4/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/h5,10-13,16-17,24H,6-8H2,1-4H3,(H,23,26,27)/t10-,11+,12-,13+,16+,17+,20-/m1/s1
InChIKey
WOZCGGONMQVWED-YUYNUPNTSA-N
Compound name
(3R)-3-[(1S)-2-[(1S,4aR,6R,7R,8aR)-6,7-dichloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.1317 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13898 190.8
[M+Na]+ 438.12092 199.7
[M-H]- 414.12442 193.7
[M+NH4]+ 433.16552 207.6
[M+K]+ 454.09486 192.4
[M+H-H2O]+ 398.12896 188.0
[M+HCOO]- 460.12990 191.7
[M+CH3COO]- 474.14555 221.3
[M+Na-2H]- 436.10637 185.7
[M]+ 415.13115 190.2
[M]- 415.13225 190.2
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.