CID 16076911

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[(4-phenyl-2-pyrimidinyl)oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C32H40N6O8S
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=NC=CC(=N4)C5=CC=CC=C5)NC(=O)OC
InChI
InChI=1S/C32H40N6O8S/c1-6-20-17-32(20,28(41)37-47(43,44)22-12-13-22)36-26(39)24-16-21(18-38(24)27(40)25(31(2,3)4)35-30(42)45-5)46-29-33-15-14-23(34-29)19-10-8-7-9-11-19/h6-11,14-15,20-22,24-25H,1,12-13,16-18H2,2-5H3,(H,35,42)(H,36,39)(H,37,41)/t20-,21-,24+,25-,32-/m1/s1
InChIKey
SXDSCHCVDGSJHH-WSWGYURKSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.2628 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.27008 236.1
[M+Na]+ 691.25202 234.7
[M-H]- 667.25552 244.3
[M+NH4]+ 686.29662 226.2
[M+K]+ 707.22596 232.0
[M+H-H2O]+ 651.26006 233.3
[M+HCOO]- 713.26100 242.1
[M+CH3COO]- 727.27665 269.6
[M+Na-2H]- 689.23747 234.5
[M]+ 668.26225 243.4
[M]- 668.26335 243.4
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.