CID 5276452

Schembl13140396

Structural Information

Molecular Formula
C29H37N3O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)NC(=O)C5
InChI
InChI=1S/C29H37N3O8S/c1-18(2)15-32(41(36,37)21-8-9-23-20(13-21)14-27(34)30-23)16-25(33)24(12-19-6-4-3-5-7-19)31-29(35)40-26-17-39-28-22(26)10-11-38-28/h3-9,13,18,22,24-26,28,33H,10-12,14-17H2,1-2H3,(H,30,34)(H,31,35)/t22?,24-,25+,26?,28?/m0/s1
InChIKey
NRIZDWOOHSSWFV-YLTPNJPYSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

587.23016 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.23744 231.9
[M+Na]+ 610.21938 229.6
[M-H]- 586.22288 240.9
[M+NH4]+ 605.26398 236.2
[M+K]+ 626.19332 231.9
[M+H-H2O]+ 570.22742 228.4
[M+HCOO]- 632.22836 237.3
[M+CH3COO]- 646.24401 255.4
[M+Na-2H]- 608.20483 227.5
[M]+ 587.22961 235.9
[M]- 587.23071 235.9
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

patents stripe