CID 135411037

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(2s,3r)-3-hydroxy-4-[({(3z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1h-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate

Structural Information

Molecular Formula
C32H42N4O8S
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(=NC)C)O
InChI
InChI=1S/C32H42N4O8S/c1-19(2)16-36(45(40,41)22-10-11-25-24(15-22)29(20(3)33-4)30(38)34-25)17-27(37)26(14-21-8-6-5-7-9-21)35-32(39)44-28-18-43-31-23(28)12-13-42-31/h5-11,15,19,23,26-28,31,34,37-38H,12-14,16-18H2,1-4H3,(H,35,39)/t23-,26-,27+,28-,31+/m0/s1
InChIKey
BMFZXCKVGIMXOP-GIAFYOMKSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(C,N-dimethylcarbonimidoyl)-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

0
Patents

642.27234 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.27962 246.7
[M+Na]+ 665.26156 244.1
[M-H]- 641.26506 256.5
[M+NH4]+ 660.30616 248.8
[M+K]+ 681.23550 247.1
[M+H-H2O]+ 625.26960 242.8
[M+HCOO]- 687.27054 253.8
[M+CH3COO]- 701.28619 269.8
[M+Na-2H]- 663.24701 242.7
[M]+ 642.27179 253.4
[M]- 642.27289 253.4
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

No patent data available for this compound.