CID 6480340

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

Structural Information

Molecular Formula
C35H47N3O8S
SMILES
CCC(CC)/C=C\1/C2=C(C=CC(=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)NC1=O
InChI
InChI=1S/C35H47N3O8S/c1-5-23(6-2)16-28-27-18-25(12-13-29(27)36-33(28)40)47(42,43)38(19-22(3)4)20-31(39)30(17-24-10-8-7-9-11-24)37-35(41)46-32-21-45-34-26(32)14-15-44-34/h7-13,16,18,22-23,26,30-32,34,39H,5-6,14-15,17,19-21H2,1-4H3,(H,36,40)(H,37,41)/b28-16-/t26-,30-,31+,32-,34+/m0/s1
InChIKey
YSRPWHFBRDKCPP-YMDXMGKCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-(2-ethylbutylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.3084 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.31568 256.9
[M+Na]+ 692.29762 252.5
[M-H]- 668.30112 265.1
[M+NH4]+ 687.34222 258.0
[M+K]+ 708.27156 254.2
[M+H-H2O]+ 652.30566 253.5
[M+HCOO]- 714.30660 259.4
[M+CH3COO]- 728.32225 272.8
[M+Na-2H]- 690.28307 248.8
[M]+ 669.30785 261.8
[M]- 669.30895 261.8
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.