CID 481313

[(2s)-4-((cyclopentylmethyl){[(2-methylbenzoxazol-7-yl)methyl]sulfonyl}amino)-2-hydroxybutyl][(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C30H43N3O7S2
SMILES
CC1=NC2=CC=CC(=C2O1)CS(=O)(=O)N(CC[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O)CC4CCCC4
InChI
InChI=1S/C30H43N3O7S2/c1-22(2)18-33(42(37,38)28-14-12-27(39-4)13-15-28)20-26(34)16-17-32(19-24-8-5-6-9-24)41(35,36)21-25-10-7-11-29-30(25)40-23(3)31-29/h7,10-15,22,24,26,34H,5-6,8-9,16-21H2,1-4H3/t26-/m0/s1
InChIKey
LORZYGANRBVICD-SANMLTNESA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl-[(2-methyl-1,3-benzoxazol-7-yl)methylsulfonyl]amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.2543 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.26158 247.2
[M+Na]+ 644.24352 247.7
[M-H]- 620.24702 256.8
[M+NH4]+ 639.28812 250.9
[M+K]+ 660.21746 247.4
[M+H-H2O]+ 604.25156 240.7
[M+HCOO]- 666.25250 253.9
[M+CH3COO]- 680.26815 263.8
[M+Na-2H]- 642.22897 246.6
[M]+ 621.25375 257.8
[M]- 621.25485 257.8
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.