CID 480506

1,3-dioxan-5-yl n-[(1s,2r)-3-[(4-aminophenyl)sulfonyl-[6-(methanesulfonamido)-2,2-dimethyl-hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H46N4O9S2
SMILES
CC(C)(CCCCNS(=O)(=O)C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C30H46N4O9S2/c1-30(2,15-7-8-16-32-44(3,37)38)21-34(45(39,40)26-13-11-24(31)12-14-26)18-28(35)27(17-23-9-5-4-6-10-23)33-29(36)43-25-19-41-22-42-20-25/h4-6,9-14,25,27-28,32,35H,7-8,15-22,31H2,1-3H3,(H,33,36)/t27-,28+/m0/s1
InChIKey
LKFXDXSDGFDYLR-WUFINQPMSA-N
Compound name
1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[6-(methanesulfonamido)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.2706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.27788 246.6
[M+Na]+ 693.25982 239.6
[M-H]- 669.26332 251.4
[M+NH4]+ 688.30442 240.5
[M+K]+ 709.23376 240.6
[M+H-H2O]+ 653.26786 236.1
[M+HCOO]- 715.26880 248.6
[M+CH3COO]- 729.28445 274.3
[M+Na-2H]- 691.24527 252.0
[M]+ 670.27005 249.2
[M]- 670.27115 249.2
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.