CID 135411040

Chembl2058323

Structural Information

Molecular Formula
C35H48N4O8S
SMILES
CC(C)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)NC(=C5C=NCC(C)(C)C)O
InChI
InChI=1S/C35H48N4O8S/c1-22(2)18-39(48(43,44)24-11-12-28-26(16-24)27(32(41)37-28)17-36-21-35(3,4)5)19-30(40)29(15-23-9-7-6-8-10-23)38-34(42)47-31-20-46-33-25(31)13-14-45-33/h6-12,16-17,22,25,29-31,33,37,40-41H,13-15,18-21H2,1-5H3,(H,38,42)/t25-,29-,30+,31-,33+/m0/s1
InChIKey
WCCNPDCKMXCZJH-ZLJSHSKUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(2,2-dimethylpropyliminomethyl)-2-hydroxy-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

1
References

2
Patents

684.3193 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.32658 257.4
[M+Na]+ 707.30852 253.9
[M-H]- 683.31202 266.6
[M+NH4]+ 702.35312 258.0
[M+K]+ 723.28246 256.8
[M+H-H2O]+ 667.31656 253.7
[M+HCOO]- 729.31750 262.9
[M+CH3COO]- 743.33315 276.7
[M+Na-2H]- 705.29397 268.6
[M]+ 684.31875 264.8
[M]- 684.31985 264.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe