CID 135411049

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[(3z)-3-[(1-methylbutylamino)methylene]-2-oxo-indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H48N4O8S
SMILES
CCCC(C)N=CC1=C(NC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C)O
InChI
InChI=1S/C35H48N4O8S/c1-5-9-23(4)36-18-28-27-17-25(12-13-29(27)37-33(28)41)48(43,44)39(19-22(2)3)20-31(40)30(16-24-10-7-6-8-11-24)38-35(42)47-32-21-46-34-26(32)14-15-45-34/h6-8,10-13,17-18,22-23,26,30-32,34,37,40-41H,5,9,14-16,19-21H2,1-4H3,(H,38,42)/t23?,26-,30-,31+,32-,34+/m0/s1
InChIKey
DGVBNEMLPOQUTR-IFQBLGGRSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-(pentan-2-yliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 258.5
[M+Na]+ 707.30852 254.4
[M-H]- 683.31202 267.6
[M+NH4]+ 702.35312 258.8
[M+K]+ 723.28246 257.0
[M+H-H2O]+ 667.31656 254.1
[M+HCOO]- 729.31750 264.5
[M+CH3COO]- 743.33315 277.7
[M+Na-2H]- 705.29397 270.9
[M]+ 684.31875 265.9
[M]- 684.31985 265.9
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

No patent data available for this compound.