CID 16073996

[(butylsulfinyl)methyl]

Structural Information

Molecular Formula
C33H45N3O9S2
SMILES
CCCCS(=O)CC1=NOC2=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/C33H45N3O9S2/c1-4-5-15-46(39)21-28-26-17-24(11-12-30(26)45-35-28)47(40,41)36(18-22(2)3)19-29(37)27(16-23-9-7-6-8-10-23)34-33(38)44-31-20-43-32-25(31)13-14-42-32/h6-12,17,22,25,27,29,31-32,37H,4-5,13-16,18-21H2,1-3H3,(H,34,38)/t25-,27-,29+,31-,32+,46?/m0/s1
InChIKey
YJKRYHKDTAQZDL-SJYIQNCLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(butylsulfinylmethyl)-1,2-benzoxazol-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

691.2597 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.26698 258.4
[M+Na]+ 714.24892 256.2
[M-H]- 690.25242 268.7
[M+NH4]+ 709.29352 258.7
[M+K]+ 730.22286 260.2
[M+H-H2O]+ 674.25696 256.2
[M+HCOO]- 736.25790 260.9
[M+CH3COO]- 750.27355 273.1
[M+Na-2H]- 712.23437 255.3
[M]+ 691.25915 270.1
[M]- 691.26025 270.1
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.