CID 481314

((2s)-4-{[(benzotriazol-7-ylmethyl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C28H41N5O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2=CC=CC3=NNN=C32)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H41N5O6S2/c1-21(2)17-33(41(37,38)26-13-11-25(39-3)12-14-26)19-24(34)15-16-32(18-22-7-4-5-8-22)40(35,36)20-23-9-6-10-27-28(23)30-31-29-27/h6,9-14,21-22,24,34H,4-5,7-8,15-20H2,1-3H3,(H,29,30,31)/t24-/m0/s1
InChIKey
GRNIQNSNBMYIGD-DEOSSOPVSA-N
Compound name
N-[(2S)-4-[2H-benzotriazol-4-ylmethylsulfonyl(cyclopentylmethyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.2498 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.25708 237.8
[M+Na]+ 630.23902 238.1
[M-H]- 606.24252 243.4
[M+NH4]+ 625.28362 240.0
[M+K]+ 646.21296 235.6
[M+H-H2O]+ 590.24706 230.6
[M+HCOO]- 652.24800 242.0
[M+CH3COO]- 666.26365 257.4
[M+Na-2H]- 628.22447 238.1
[M]+ 607.24925 244.9
[M]- 607.25035 244.9
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.