CID 481286

((2s)-4-{(cyclopentylmethyl)[(6-methoxy(2h-3,4,5,6-tetrahydropyran-3-yl))sulfonyl]amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C27H46N2O8S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2CCC(OC2)OC)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H46N2O8S2/c1-21(2)17-29(38(31,32)25-11-9-24(35-3)10-12-25)19-23(30)15-16-28(18-22-7-5-6-8-22)39(33,34)26-13-14-27(36-4)37-20-26/h9-12,21-23,26-27,30H,5-8,13-20H2,1-4H3/t23-,26?,27?/m0/s1
InChIKey
UAFKRXQNEABNIW-IVINKASTSA-N
Compound name
N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-6-methoxyoxane-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.26953 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27681 235.1
[M+Na]+ 613.25875 230.8
[M-H]- 589.26225 242.3
[M+NH4]+ 608.30335 237.7
[M+K]+ 629.23269 231.5
[M+H-H2O]+ 573.26679 227.5
[M+HCOO]- 635.26773 238.0
[M+CH3COO]- 649.28338 258.0
[M+Na-2H]- 611.24420 233.2
[M]+ 590.26898 240.1
[M]- 590.27008 240.1
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

No patent data available for this compound.