CID 480654

Schembl12710523

Structural Information

Molecular Formula
C32H44N4O10S
SMILES
CC(C)(CCNC(=O)CN)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C32H44N4O10S/c1-32(2,11-12-34-29(38)16-33)19-36(47(40,41)22-8-9-26-27(15-22)45-20-44-26)17-25(37)24(14-21-6-4-3-5-7-21)35-31(39)46-28-18-43-30-23(28)10-13-42-30/h3-9,15,23-25,28,30,37H,10-14,16-20,33H2,1-2H3,(H,34,38)(H,35,39)/t23-,24-,25+,28-,30+/m0/s1
InChIKey
CAKQGFUOOIJQIT-IRODMLLSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[(2-aminoacetyl)amino]-2,2-dimethylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

676.27783 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.28511 262.5
[M+Na]+ 699.26705 265.1
[M-H]- 675.27055 265.4
[M+NH4]+ 694.31165 266.4
[M+K]+ 715.24099 274.8
[M+H-H2O]+ 659.27509 251.1
[M+HCOO]- 721.27603 267.2
[M+CH3COO]- 735.29168 277.4
[M+Na-2H]- 697.25250 280.7
[M]+ 676.27728 289.2
[M]- 676.27838 289.2
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