CID 135411039

Chembl2057460

Structural Information

Molecular Formula
C34H46N4O8S
SMILES
CC(C)CN=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/C34H46N4O8S/c1-21(2)16-35-17-27-26-15-24(10-11-28(26)36-32(27)40)47(42,43)38(18-22(3)4)19-30(39)29(14-23-8-6-5-7-9-23)37-34(41)46-31-20-45-33-25(31)12-13-44-33/h5-11,15,17,21-22,25,29-31,33,36,39-40H,12-14,16,18-20H2,1-4H3,(H,37,41)/t25-,29-,30+,31-,33+/m0/s1
InChIKey
POAPBTWANKOEGC-ZLJSHSKUSA-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-(2-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.30365 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.31093 254.6
[M+Na]+ 693.29287 251.0
[M-H]- 669.29637 263.9
[M+NH4]+ 688.33747 255.5
[M+K]+ 709.26681 253.7
[M+H-H2O]+ 653.30091 250.4
[M+HCOO]- 715.30185 260.9
[M+CH3COO]- 729.31750 275.1
[M+Na-2H]- 691.27832 268.0
[M]+ 670.30310 261.8
[M]- 670.30420 261.8
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.