CID 135411046

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

Structural Information

Molecular Formula
C34H44N4O8S
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=NCC6CC6)O
InChI
InChI=1S/C34H44N4O8S/c1-21(2)18-38(47(42,43)24-10-11-28-26(15-24)27(32(40)36-28)17-35-16-23-8-9-23)19-30(39)29(14-22-6-4-3-5-7-22)37-34(41)46-31-20-45-33-25(31)12-13-44-33/h3-7,10-11,15,17,21,23,25,29-31,33,36,39-40H,8-9,12-14,16,18-20H2,1-2H3,(H,37,41)/t25-,29-,30+,31-,33+/m0/s1
InChIKey
ZZQVPYUIJBFUGU-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-(cyclopropylmethyliminomethyl)-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

0
References

0
Patents

668.28796 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29524 230.8
[M+Na]+ 691.27718 229.7
[M-H]- 667.28068 242.7
[M+NH4]+ 686.32178 228.0
[M+K]+ 707.25112 229.7
[M+H-H2O]+ 651.28522 228.8
[M+HCOO]- 713.28616 238.5
[M+CH3COO]- 727.30181 272.1
[M+Na-2H]- 689.26263 228.8
[M]+ 668.28741 240.1
[M]- 668.28851 240.1
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.