CID 16076961

Schembl12055421

Structural Information

Molecular Formula
C31H42BrN5O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC=C4)Br)NC(=O)OC5CCCC5
InChI
InChI=1S/C31H42BrN5O8S/c1-5-18-16-31(18,28(40)36-46(42,43)22-10-11-22)35-26(38)23-14-21(44-20-12-13-33-24(32)15-20)17-37(23)27(39)25(30(2,3)4)34-29(41)45-19-8-6-7-9-19/h5,12-13,15,18-19,21-23,25H,1,6-11,14,16-17H2,2-4H3,(H,34,41)(H,35,38)(H,36,40)/t18-,21-,23+,25-,31-/m1/s1
InChIKey
ZPAYBIFFKBTDRE-SDDMWWQOSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(2-bromopyridin-4-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

723.1937 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.20098 223.2
[M+Na]+ 746.18292 223.5
[M-H]- 722.18642 233.8
[M+NH4]+ 741.22752 218.7
[M+K]+ 762.15686 214.7
[M+H-H2O]+ 706.19096 227.3
[M+HCOO]- 768.19190 227.4
[M+CH3COO]- 782.20755 268.4
[M+Na-2H]- 744.16837 221.5
[M]+ 723.19315 243.5
[M]- 723.19425 243.5
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