CID 5276473

Schembl11988835

Structural Information

Molecular Formula
C27H34N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=C(C=C2)N)O)S(=O)(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C27H34N4O6S/c1-19(2)16-31(38(35,36)23-11-9-22(32)10-12-23)17-25(33)24(14-20-6-4-3-5-7-20)30-27(34)37-18-21-8-13-26(28)29-15-21/h3-13,15,19,24-25,32-33H,14,16-18H2,1-2H3,(H2,28,29)(H,30,34)/t24-,25+/m0/s1
InChIKey
UVBZEQRNWUNRQX-LOSJGSFVSA-N
Compound name
(6-aminopyridin-3-yl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

542.2199 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22718 224.8
[M+Na]+ 565.20912 223.4
[M-H]- 541.21262 229.6
[M+NH4]+ 560.25372 225.3
[M+K]+ 581.18306 220.9
[M+H-H2O]+ 525.21716 213.8
[M+HCOO]- 587.21810 235.5
[M+CH3COO]- 601.23375 251.8
[M+Na-2H]- 563.19457 223.7
[M]+ 542.21935 226.7
[M]- 542.22045 226.7
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.