CID 481317

{(2s)-4-[(cyclopentylmethyl)(phenylsulfonyl)amino]-2-hydroxybutyl}[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C27H40N2O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H40N2O6S2/c1-22(2)19-29(37(33,34)27-15-13-25(35-3)14-16-27)21-24(30)17-18-28(20-23-9-7-8-10-23)36(31,32)26-11-5-4-6-12-26/h4-6,11-16,22-24,30H,7-10,17-21H2,1-3H3/t24-/m0/s1
InChIKey
PDTGEHGDUZROSU-DEOSSOPVSA-N
Compound name
N-[(2S)-4-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24008 231.0
[M+Na]+ 575.22202 229.3
[M-H]- 551.22552 238.7
[M+NH4]+ 570.26662 236.4
[M+K]+ 591.19596 226.9
[M+H-H2O]+ 535.23006 222.3
[M+HCOO]- 597.23100 238.0
[M+CH3COO]- 611.24665 250.7
[M+Na-2H]- 573.20747 229.4
[M]+ 552.23225 236.1
[M]- 552.23335 236.1
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.