CID 9872389

148927-60-0

Structural Information

Molecular Formula
C26H42N4O5S2
SMILES
CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)C[C@@]34CC[C@@H](C3(C)C)C[C@@H]4NC(=O)[C@H](CCS(=O)(=O)C)N
InChI
InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1
InChIKey
MWIASLNTAGRGGA-ZJPWWDJASA-N
Compound name
(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

42
Patents

554.25964 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.26692 219.3
[M+Na]+ 577.24886 220.8
[M+NH4]+ 572.29346 224.7
[M+K]+ 593.22280 215.7
[M-H]- 553.25236 218.1
[M+Na-2H]- 575.23431 222.5
[M]+ 554.25909 219.7
[M]- 554.26019 219.7
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