CID 480751

Tert-butyl n-[(1s,2r)-1-benzyl-3-[2,2-dicyanovinyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C26H30N4O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(C=C(C#N)C#N)S(=O)(=O)C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C26H30N4O6S/c1-26(2,3)36-25(32)29-23(14-19-8-6-5-7-9-19)24(31)18-30(17-20(15-27)16-28)37(33,34)22-12-10-21(35-4)11-13-22/h5-13,17,23-24,31H,14,18H2,1-4H3,(H,29,32)/t23-,24+/m0/s1
InChIKey
HCWFNYZXTZUVKI-BJKOFHAPSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[2,2-dicyanoethenyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.1886 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.19588 238.8
[M+Na]+ 549.17782 242.4
[M-H]- 525.18132 241.9
[M+NH4]+ 544.22242 241.1
[M+K]+ 565.15176 240.3
[M+H-H2O]+ 509.18586 221.2
[M+HCOO]- 571.18680 241.9
[M+CH3COO]- 585.20245 255.7
[M+Na-2H]- 547.16327 233.5
[M]+ 526.18805 232.8
[M]- 526.18915 232.8
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.