CID 480364

Schembl1600978

Structural Information

Molecular Formula
C35H51N5O10S
SMILES
CC(C)(CCCNC(=O)NCC(=O)NC)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=CC=C(C=C4)OC
InChI
InChI=1S/C35H51N5O10S/c1-35(2,16-8-17-37-33(43)38-20-31(42)36-3)23-40(51(45,46)26-13-11-25(47-4)12-14-26)21-29(41)28(19-24-9-6-5-7-10-24)39-34(44)50-30-22-49-32-27(30)15-18-48-32/h5-7,9-14,27-30,32,41H,8,15-23H2,1-4H3,(H,36,42)(H,39,44)(H2,37,38,43)/t27-,28-,29+,30-,32+/m0/s1
InChIKey
BRKUZKRHSKOHAC-QOJCGITLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2,2-dimethyl-5-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

733.3357 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.34298 268.5
[M+Na]+ 756.32492 272.3
[M-H]- 732.32842 271.7
[M+NH4]+ 751.36952 272.5
[M+K]+ 772.29886 274.4
[M+H-H2O]+ 716.33296 252.3
[M+HCOO]- 778.33390 273.2
[M+CH3COO]- 792.34955 290.9
[M+Na-2H]- 754.31037 292.3
[M]+ 733.33515 299.6
[M]- 733.33625 299.6
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