CID 474352

Chembl332806

Structural Information

Molecular Formula
C34H43N3O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)NC4CCC5=CC=CC=C45)O
InChI
InChI=1S/C34H43N3O5S/c1-42-30-16-18-31(19-17-30)43(40,41)37(23-27-11-5-6-12-27)25-29(38)24-36(22-21-26-9-3-2-4-10-26)34(39)35-33-20-15-28-13-7-8-14-32(28)33/h2-4,7-10,13-14,16-19,27,29,33,38H,5-6,11-12,15,20-25H2,1H3,(H,35,39)/t29-,33?/m0/s1
InChIKey
AFIFJGGSLNWYAE-WXTKOERCSA-N
Compound name
1-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-3-(2,3-dihydro-1H-inden-1-yl)-1-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.29236 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.29964 241.6
[M+Na]+ 628.28158 238.1
[M-H]- 604.28508 253.7
[M+NH4]+ 623.32618 246.8
[M+K]+ 644.25552 236.0
[M+H-H2O]+ 588.28962 232.5
[M+HCOO]- 650.29056 254.3
[M+CH3COO]- 664.30621 264.5
[M+Na-2H]- 626.26703 238.1
[M]+ 605.29181 243.6
[M]- 605.29291 243.6
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.