CID 480304

Schembl12709151

Structural Information

Molecular Formula
C27H37N3O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CCCCC#N)S(=O)(=O)C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C27H37N3O6S/c1-27(2,3)36-26(32)29-24(19-21-11-7-5-8-12-21)25(31)20-30(18-10-6-9-17-28)37(33,34)23-15-13-22(35-4)14-16-23/h5,7-8,11-16,24-25,31H,6,9-10,18-20H2,1-4H3,(H,29,32)/t24-,25+/m0/s1
InChIKey
VZQNCLOHJSQAMV-LOSJGSFVSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[4-cyanobutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

531.2403 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.24758 238.7
[M+Na]+ 554.22952 240.1
[M-H]- 530.23302 242.0
[M+NH4]+ 549.27412 242.1
[M+K]+ 570.20346 237.9
[M+H-H2O]+ 514.23756 222.7
[M+HCOO]- 576.23850 246.8
[M+CH3COO]- 590.25415 253.7
[M+Na-2H]- 552.21497 236.1
[M]+ 531.23975 239.2
[M]- 531.24085 239.2
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.