CID 480419

Schembl1603135

Structural Information

Molecular Formula
C30H41N3O9S
SMILES
CC(C)(CCN)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)OCO5
InChI
InChI=1S/C30H41N3O9S/c1-30(2,11-12-31)18-33(43(36,37)21-8-9-25-26(15-21)41-19-40-25)16-24(34)23(14-20-6-4-3-5-7-20)32-29(35)42-27-17-39-28-22(27)10-13-38-28/h3-9,15,22-24,27-28,34H,10-14,16-19,31H2,1-2H3,(H,32,35)/t22-,23-,24+,27-,28+/m0/s1
InChIKey
QIFLIBAXJLHPHT-JOQJHHFZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

619.25635 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.26363 237.2
[M+Na]+ 642.24557 233.9
[M-H]- 618.24907 248.6
[M+NH4]+ 637.29017 239.1
[M+K]+ 658.21951 239.5
[M+H-H2O]+ 602.25361 235.3
[M+HCOO]- 664.25455 243.3
[M+CH3COO]- 678.27020 264.5
[M+Na-2H]- 640.23102 237.9
[M]+ 619.25580 243.8
[M]- 619.25690 243.8
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.