CID 5276486

Schembl4911559

Structural Information

Molecular Formula
C26H33N3O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=COC=C2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C26H33N3O6S/c1-19(2)15-29(36(32,33)23-10-8-22(27)9-11-23)16-25(30)24(14-20-6-4-3-5-7-20)28-26(31)35-18-21-12-13-34-17-21/h3-13,17,19,24-25,30H,14-16,18,27H2,1-2H3,(H,28,31)/t24-,25+/m0/s1
InChIKey
HGXPFEUQQDHIJL-LOSJGSFVSA-N
Compound name
furan-3-ylmethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

515.209 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.21628 224.1
[M+Na]+ 538.19822 223.2
[M-H]- 514.20172 232.7
[M+NH4]+ 533.24282 228.5
[M+K]+ 554.17216 222.6
[M+H-H2O]+ 498.20626 214.5
[M+HCOO]- 560.20720 238.1
[M+CH3COO]- 574.22285 246.9
[M+Na-2H]- 536.18367 221.9
[M]+ 515.20845 228.2
[M]- 515.20955 228.2
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.