CID 16728432

2-[(2s)-1-[[5-bromo-6-[4-[3-[1-[(4-bromo-5-chloro-2-thienyl)sulfonyl]-4-piperidyl]propyl]-1-piperidyl]-3-pyridyl]sulfonyl]pyrrolidin-2-yl]acetic acid

Structural Information

Molecular Formula
C28H37Br2ClN4O6S3
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=CC(=C(N=C2)N3CCC(CC3)CCCC4CCN(CC4)S(=O)(=O)C5=CC(=C(S5)Cl)Br)Br)CC(=O)O
InChI
InChI=1S/C28H37Br2ClN4O6S3/c29-23-17-26(42-27(23)31)44(40,41)34-13-8-20(9-14-34)4-1-3-19-6-11-33(12-7-19)28-24(30)16-22(18-32-28)43(38,39)35-10-2-5-21(35)15-25(36)37/h16-21H,1-15H2,(H,36,37)/t21-/m0/s1
InChIKey
SFKZMDNYUIXCRX-NRFANRHFSA-N
Compound name
2-[(2S)-1-[[5-bromo-6-[4-[3-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

813.99304 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.00032 202.0
[M+Na]+ 836.98226 208.2
[M-H]- 812.98576 211.6
[M+NH4]+ 832.02686 205.3
[M+K]+ 852.95620 194.0
[M+H-H2O]+ 796.99030 213.9
[M+HCOO]- 858.99124 192.4
[M+CH3COO]- 873.00689 261.6
[M+Na-2H]- 834.96771 202.8
[M]+ 813.99249 233.8
[M]- 813.99359 233.8
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

patents stripe