CID 480498

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

Structural Information

Molecular Formula
C34H52N4O10S2
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)CCCCNS(=O)(=O)C)S(=O)(=O)C2=CC3=C(C=C2)OCO3)O)NC(=O)OC
InChI
InChI=1S/C34H52N4O10S2/c1-33(2,3)30(37-32(41)46-6)31(40)36-26(19-24-13-9-8-10-14-24)27(39)21-38(22-34(4,5)17-11-12-18-35-49(7,42)43)50(44,45)25-15-16-28-29(20-25)48-23-47-28/h8-10,13-16,20,26-27,30,35,39H,11-12,17-19,21-23H2,1-7H3,(H,36,40)(H,37,41)/t26-,27+,30+/m0/s1
InChIKey
WPETVQVJOTVMOJ-PVTPYKNESA-N
Compound name
methyl N-[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(methanesulfonamido)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.3125 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.31978 254.1
[M+Na]+ 763.30172 261.2
[M-H]- 739.30522 258.4
[M+NH4]+ 758.34632 259.3
[M+K]+ 779.27566 254.7
[M+H-H2O]+ 723.30976 240.0
[M+HCOO]- 785.31070 260.4
[M+CH3COO]- 799.32635 287.3
[M+Na-2H]- 761.28717 279.8
[M]+ 740.31195 289.4
[M]- 740.31305 289.4
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.