CID 6478711

Schembl12157038

Structural Information

Molecular Formula
C30H38N2O6S
SMILES
CCOC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)CC(C)C
InChI
InChI=1S/C30H38N2O6S/c1-4-37-26-15-17-27(18-16-26)39(35,36)32(20-23(2)3)21-29(33)28(19-24-11-7-5-8-12-24)31-30(34)38-22-25-13-9-6-10-14-25/h5-18,23,28-29,33H,4,19-22H2,1-3H3,(H,31,34)/t28-,29+/m0/s1
InChIKey
BILWYJAGBXFGKA-URLMMPGGSA-N
Compound name
benzyl N-[(2S,3R)-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

554.24506 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.25234 233.4
[M+Na]+ 577.23428 231.4
[M-H]- 553.23778 240.4
[M+NH4]+ 572.27888 235.8
[M+K]+ 593.20822 229.1
[M+H-H2O]+ 537.24232 222.1
[M+HCOO]- 599.24326 245.5
[M+CH3COO]- 613.25891 253.2
[M+Na-2H]- 575.21973 231.2
[M]+ 554.24451 238.8
[M]- 554.24561 238.8
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.