CID 481195

Allyl n-[(2s)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C28H38N2O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)OCC=C)O
InChI
InChI=1S/C28H38N2O6S/c1-3-19-36-28(32)29(18-17-23-9-5-4-6-10-23)21-25(31)22-30(20-24-11-7-8-12-24)37(33,34)27-15-13-26(35-2)14-16-27/h3-6,9-10,13-16,24-25,31H,1,7-8,11-12,17-22H2,2H3/t25-/m0/s1
InChIKey
ZGHRLZYDZZWYEM-VWLOTQADSA-N
Compound name
prop-2-enyl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.24506 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.25234 229.3
[M+Na]+ 553.23428 227.4
[M-H]- 529.23778 237.7
[M+NH4]+ 548.27888 235.4
[M+K]+ 569.20822 225.4
[M+H-H2O]+ 513.24232 219.4
[M+HCOO]- 575.24326 242.9
[M+CH3COO]- 589.25891 248.6
[M+Na-2H]- 551.21973 225.3
[M]+ 530.24451 234.2
[M]- 530.24561 234.2
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.