CID 135411042

Chembl2057471

Structural Information

Molecular Formula
C34H46N4O8S
SMILES
CCCCN=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/c1-4-5-14-35-18-27-26-17-24(11-12-28(26)36-32(27)40)47(42,43)38(19-22(2)3)20-30(39)29(16-23-9-7-6-8-10-23)37-34(41)46-31-21-45-33-25(31)13-15-44-33/h6-12,17-18,22,25,29-31,33,36,39-40H,4-5,13-16,19-21H2,1-3H3,(H,37,41)/t25-,29-,30+,31-,33+/m0/s1
InChIKey
IACMGZDXUQARSF-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-(butyliminomethyl)-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

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 254.4
[M+Na]+ 693.29287 251.2
[M-H]- 669.29637 263.6
[M+NH4]+ 688.33747 255.4
[M+K]+ 709.26681 253.1
[M+H-H2O]+ 653.30091 249.7
[M+HCOO]- 715.30185 261.7
[M+CH3COO]- 729.31750 274.2
[M+Na-2H]- 691.27832 250.3
[M]+ 670.30310 262.0
[M]- 670.30420 262.0
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.