CID 135411055

Ethyl 2-[[(z)-[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-2-oxo-indolin-3-ylidene]methyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C37H50N4O10S
SMILES
CCOC(=O)C(C(C)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/C37H50N4O10S/c1-6-48-35(44)33(23(4)5)38-18-28-27-17-25(12-13-29(27)39-34(28)43)52(46,47)41(19-22(2)3)20-31(42)30(16-24-10-8-7-9-11-24)40-37(45)51-32-21-50-36-26(32)14-15-49-36/h7-13,17-18,22-23,26,30-33,36,39,42-43H,6,14-16,19-21H2,1-5H3,(H,40,45)/t26-,30-,31+,32-,33?,36+/m0/s1
InChIKey
WSJWRNORFNCLNK-VBCNVYCNSA-N
Compound name
ethyl 2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-hydroxy-1H-indol-3-yl]methylideneamino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.32477 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.33205 260.4
[M+Na]+ 765.31399 265.6
[M-H]- 741.31749 265.5
[M+NH4]+ 760.35859 265.4
[M+K]+ 781.28793 267.9
[M+H-H2O]+ 725.32203 244.8
[M+HCOO]- 787.32297 266.2
[M+CH3COO]- 801.33862 287.9
[M+Na-2H]- 763.29944 277.5
[M]+ 742.32422 295.2
[M]- 742.32532 295.2
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.