CID 480393

Schembl12709811

Structural Information

Molecular Formula
C33H47N3O8S
SMILES
CC(=O)CCC(C)(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=CC=CC(=C4)N(C)C
InChI
InChI=1S/C33H47N3O8S/c1-23(37)14-16-33(2,3)22-36(45(40,41)26-13-9-12-25(19-26)35(4)5)20-29(38)28(18-24-10-7-6-8-11-24)34-32(39)44-30-21-43-31-27(30)15-17-42-31/h6-13,19,27-31,38H,14-18,20-22H2,1-5H3,(H,34,39)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
RJNFUBYXNBHEOD-XVEIJSAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]sulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

645.3084 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.31568 252.0
[M+Na]+ 668.29762 246.9
[M-H]- 644.30112 262.3
[M+NH4]+ 663.34222 253.1
[M+K]+ 684.27156 250.9
[M+H-H2O]+ 628.30566 245.8
[M+HCOO]- 690.30660 259.4
[M+CH3COO]- 704.32225 274.5
[M+Na-2H]- 666.28307 249.5
[M]+ 645.30785 259.1
[M]- 645.30895 259.1
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

patents stripe