CID 15958641

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[(2,3-dimethylphenyl)amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C34H49N5O9S
SMILES
CC1=C(C(=CC=C1)NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)C
InChI
InChI=1S/C34H49N5O9S/c1-10-21-17-34(21,29(42)38-49(45,46)23-14-15-23)37-27(40)25-16-22(47-30(43)35-24-13-11-12-19(2)20(24)3)18-39(25)28(41)26(32(4,5)6)36-31(44)48-33(7,8)9/h10-13,21-23,25-26H,1,14-18H2,2-9H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t21?,22-,25+,26-,34?/m1/s1
InChIKey
MAAWIYXJTUDGQN-LPORDOPHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2,3-dimethylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.3251 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.33238 218.4
[M+Na]+ 726.31432 228.7
[M-H]- 702.31782 221.9
[M+NH4]+ 721.35892 254.8
[M+K]+ 742.28826 224.9
[M+H-H2O]+ 686.32236 229.6
[M+HCOO]- 748.32330 225.1
[M+CH3COO]- 762.33895 279.0
[M+Na-2H]- 724.29977 243.6
[M]+ 703.32455 242.4
[M]- 703.32565 242.4
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.