CID 472554

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

Structural Information

Molecular Formula
C27H36N2O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC=C)O
InChI
InChI=1S/C27H36N2O6S/c1-3-17-35-27(31)28-25(18-21-9-5-4-6-10-21)26(30)20-29(19-22-11-7-8-12-22)36(32,33)24-15-13-23(34-2)14-16-24/h3-6,9-10,13-16,22,25-26,30H,1,7-8,11-12,17-20H2,2H3,(H,28,31)/t25-,26+/m0/s1
InChIKey
QGJFZVVPUGFQRO-IZZNHLLZSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.22943 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.23671 224.2
[M+Na]+ 539.21865 222.3
[M-H]- 515.22215 231.4
[M+NH4]+ 534.26325 230.2
[M+K]+ 555.19259 219.7
[M+H-H2O]+ 499.22669 214.8
[M+HCOO]- 561.22763 236.6
[M+CH3COO]- 575.24328 243.7
[M+Na-2H]- 537.20410 220.4
[M]+ 516.22888 227.0
[M]- 516.22998 227.0
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.