CID 480753

Schembl12709501

Structural Information

Molecular Formula
C30H44N2O8S
SMILES
CC1(OCCO1)CCCCN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C30H44N2O8S/c1-29(2,3)40-28(34)31-26(21-23-11-7-6-8-12-23)27(33)22-32(18-10-9-17-30(4)38-19-20-39-30)41(35,36)25-15-13-24(37-5)14-16-25/h6-8,11-16,26-27,33H,9-10,17-22H2,1-5H3,(H,31,34)/t26-,27+/m0/s1
InChIKey
YLACPZADHSHIPO-RRPNLBNLSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

592.28186 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.28914 241.0
[M+Na]+ 615.27108 238.6
[M-H]- 591.27458 249.4
[M+NH4]+ 610.31568 243.5
[M+K]+ 631.24502 241.0
[M+H-H2O]+ 575.27912 233.3
[M+HCOO]- 637.28006 249.8
[M+CH3COO]- 651.29571 257.3
[M+Na-2H]- 613.25653 241.8
[M]+ 592.28131 249.3
[M]- 592.28241 249.3
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.