CID 480497

(2s)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl)[6-(methoxycarbonylamino)- 2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)- 3,3-dimethylbutanamide

Structural Information

Molecular Formula
C35H52N4O10S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)CCCCNC(=O)OC)S(=O)(=O)C2=CC3=C(C=C2)OCO3)O)NC(=O)OC
InChI
InChI=1S/C35H52N4O10S/c1-34(2,3)30(38-33(43)47-7)31(41)37-26(19-24-13-9-8-10-14-24)27(40)21-39(22-35(4,5)17-11-12-18-36-32(42)46-6)50(44,45)25-15-16-28-29(20-25)49-23-48-28/h8-10,13-16,20,26-27,30,40H,11-12,17-19,21-23H2,1-7H3,(H,36,42)(H,37,41)(H,38,43)/t26-,27+,30+/m0/s1
InChIKey
OXQRQANPJGOIIX-PVTPYKNESA-N
Compound name
methyl N-[6-[1,3-benzodioxol-5-ylsulfonyl-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.3404 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.34768 258.1
[M+Na]+ 743.32962 262.7
[M-H]- 719.33312 261.8
[M+NH4]+ 738.37422 262.3
[M+K]+ 759.30356 257.8
[M+H-H2O]+ 703.33766 242.4
[M+HCOO]- 765.33860 263.3
[M+CH3COO]- 779.35425 287.6
[M+Na-2H]- 741.31507 284.6
[M]+ 720.33985 291.0
[M]- 720.34095 291.0
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.