CID 509000

2-amino-5-bromo-n-[(1s)-1-[[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide

Structural Information

Molecular Formula
C23H27BrCl2N4O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)Br)N
InChI
InChI=1S/C23H27BrCl2N4O4S/c1-35(33,34)9-7-21(29-22(31)17-11-15(24)3-5-20(17)27)23(32)28-16-6-8-30(13-16)12-14-2-4-18(25)19(26)10-14/h2-5,10-11,16,21H,6-9,12-13,27H2,1H3,(H,28,32)(H,29,31)/t16-,21+/m1/s1
InChIKey
KUBBULNCFWNNOX-IERDGZPVSA-N
Compound name
2-amino-5-bromo-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.0313 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.03858 220.0
[M+Na]+ 627.02052 227.2
[M-H]- 603.02402 229.4
[M+NH4]+ 622.06512 228.2
[M+K]+ 642.99446 212.4
[M+H-H2O]+ 587.02856 218.3
[M+HCOO]- 649.02950 222.7
[M+CH3COO]- 663.04515 251.6
[M+Na-2H]- 625.00597 217.2
[M]+ 604.03075 241.4
[M]- 604.03185 241.4
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.