CID 16074043

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[3-(1-ethylpropylamino)-1h-indazol-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C33H47N5O7S
SMILES
CCC(CC)NC1=NNC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C33H47N5O7S/c1-5-23(6-2)34-31-26-17-24(12-13-27(26)36-37-31)46(41,42)38(18-21(3)4)19-29(39)28(16-22-10-8-7-9-11-22)35-33(40)45-30-20-44-32-25(30)14-15-43-32/h7-13,17,21,23,25,28-30,32,39H,5-6,14-16,18-20H2,1-4H3,(H,35,40)(H2,34,36,37)/t25-,28-,29+,30-,32+/m0/s1
InChIKey
NMVZYVPYYGKOJF-ZVSHGOQZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-(pentan-3-ylamino)-1H-indazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.31964 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.32692 248.8
[M+Na]+ 680.30886 245.0
[M-H]- 656.31236 257.0
[M+NH4]+ 675.35346 248.9
[M+K]+ 696.28280 247.4
[M+H-H2O]+ 640.31690 243.7
[M+HCOO]- 702.31784 254.2
[M+CH3COO]- 716.33349 272.2
[M+Na-2H]- 678.29431 244.4
[M]+ 657.31909 255.1
[M]- 657.32019 255.1
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.