CID 15958675

Ethyl 1-[4-acetyl-2-[[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]phenyl]piperidine-4-carboxylate

Structural Information

Molecular Formula
C42H60N6O12S
SMILES
CCOC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(=O)C)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C42H60N6O12S/c1-10-27-22-42(27,37(53)46-61(56,57)29-13-14-29)45-34(50)32-21-28(23-48(32)35(51)33(40(4,5)6)44-39(55)60-41(7,8)9)59-38(54)43-30-20-26(24(3)49)12-15-31(30)47-18-16-25(17-19-47)36(52)58-11-2/h10,12,15,20,25,27-29,32-33H,1,11,13-14,16-19,21-23H2,2-9H3,(H,43,54)(H,44,55)(H,45,50)(H,46,53)/t27?,28-,32+,33-,42?/m1/s1
InChIKey
LCDAIIVBMFWATM-RLZMQEGPSA-N
Compound name
ethyl 1-[4-acetyl-2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]phenyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.399 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.40628 241.2
[M+Na]+ 895.38822 249.3
[M-H]- 871.39172 244.5
[M+NH4]+ 890.43282 244.9
[M+K]+ 911.36216 236.9
[M+H-H2O]+ 855.39626 219.7
[M+HCOO]- 917.39720 246.4
[M+CH3COO]- 931.41285 302.9
[M+Na-2H]- 893.37367 265.8
[M]+ 872.39845 264.6
[M]- 872.39955 264.6
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

No patent data available for this compound.