CID 16076964

Schembl12055233

Structural Information

Molecular Formula
C38H49N5O9S
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)C5=CC=C(C=C5)OC)NC(=O)OC6CCCC6
InChI
InChI=1S/C38H49N5O9S/c1-6-24-21-38(24,35(46)42-53(48,49)29-15-16-29)41-33(44)31-20-28(51-27-17-18-39-30(19-27)23-11-13-25(50-5)14-12-23)22-43(31)34(45)32(37(2,3)4)40-36(47)52-26-9-7-8-10-26/h6,11-14,17-19,24,26,28-29,31-32H,1,7-10,15-16,20-22H2,2-5H3,(H,40,47)(H,41,44)(H,42,46)/t24-,28-,31+,32-,38-/m1/s1
InChIKey
UPQFVZHTFZKRAW-FAMFOIKKSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-methoxyphenyl)pyridin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

751.3251 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.33238 235.5
[M+Na]+ 774.31432 231.1
[M-H]- 750.31782 246.3
[M+NH4]+ 769.35892 225.2
[M+K]+ 790.28826 230.6
[M+H-H2O]+ 734.32236 235.2
[M+HCOO]- 796.32330 240.4
[M+CH3COO]- 810.33895 281.2
[M+Na-2H]- 772.29977 247.6
[M]+ 751.32455 242.6
[M]- 751.32565 242.6
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