CID 16076955

Schembl12055261

Structural Information

Molecular Formula
C42H51N5O8S
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=CC=C5)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H51N5O8S/c1-8-28-24-42(28,38(50)46-56(52,53)31-19-20-31)45-36(48)34-23-30(25-47(34)37(49)35(40(2,3)4)44-39(51)55-41(5,6)7)54-29-21-32(26-15-11-9-12-16-26)43-33(22-29)27-17-13-10-14-18-27/h8-18,21-22,28,30-31,34-35H,1,19-20,23-25H2,2-7H3,(H,44,51)(H,45,48)(H,46,50)/t28-,30-,34+,35-,42-/m1/s1
InChIKey
WWUHOZRQEBIOMZ-AIFRWYPCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2,6-diphenylpyridin-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

15
Patents

785.3458 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.35308 244.6
[M+Na]+ 808.33502 240.5
[M-H]- 784.33852 254.9
[M+NH4]+ 803.37962 231.7
[M+K]+ 824.30896 240.1
[M+H-H2O]+ 768.34306 242.2
[M+HCOO]- 830.34400 249.0
[M+CH3COO]- 844.35965 287.5
[M+Na-2H]- 806.32047 254.7
[M]+ 785.34525 251.9
[M]- 785.34635 251.9
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