CID 16073949

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

Structural Information

Molecular Formula
C35H48N4O8S
SMILES
CCCN(CC)/C=C\1/C2=C(C=CC(=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)NC1=O
InChI
InChI=1S/C35H48N4O8S/c1-5-15-38(6-2)20-28-27-18-25(12-13-29(27)36-33(28)41)48(43,44)39(19-23(3)4)21-31(40)30(17-24-10-8-7-9-11-24)37-35(42)47-32-22-46-34-26(32)14-16-45-34/h7-13,18,20,23,26,30-32,34,40H,5-6,14-17,19,21-22H2,1-4H3,(H,36,41)(H,37,42)/b28-20-/t26-,30-,31+,32-,34+/m0/s1
InChIKey
KQPALRGNQCHVCH-UOLCXPNLSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[ethyl(propyl)amino]methylidene]-2-oxo-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

0
References

0
Patents

684.3193 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.32658 258.7
[M+Na]+ 707.30852 253.6
[M-H]- 683.31202 268.0
[M+NH4]+ 702.35312 259.4
[M+K]+ 723.28246 256.3
[M+H-H2O]+ 667.31656 254.6
[M+HCOO]- 729.31750 263.6
[M+CH3COO]- 743.33315 279.8
[M+Na-2H]- 705.29397 252.3
[M]+ 684.31875 264.5
[M]- 684.31985 264.5
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.