CID 481298

((2s)-4-{(cyclopentylmethyl)[(pyrrol-3-ylmethyl)sulfonyl]amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C26H41N3O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2=CNC=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C26H41N3O6S2/c1-21(2)17-29(37(33,34)26-10-8-25(35-3)9-11-26)19-24(30)13-15-28(18-22-6-4-5-7-22)36(31,32)20-23-12-14-27-16-23/h8-12,14,16,21-22,24,27,30H,4-7,13,15,17-20H2,1-3H3/t24-/m0/s1
InChIKey
MBATWTPYMKJQQD-DEOSSOPVSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl(1H-pyrrol-3-ylmethylsulfonyl)amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.24365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.25093 231.5
[M+Na]+ 578.23287 230.0
[M-H]- 554.23637 237.8
[M+NH4]+ 573.27747 237.2
[M+K]+ 594.20681 227.8
[M+H-H2O]+ 538.24091 224.3
[M+HCOO]- 600.24185 237.4
[M+CH3COO]- 614.25750 248.0
[M+Na-2H]- 576.21832 228.4
[M]+ 555.24310 236.3
[M]- 555.24420 236.3
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.