CID 480415

[(2r,3s)-3-tert-butoxycarbonylamino-2-hydroxy-4-phenyl-(3,7-dimethylheptylcarboxaldehyde [(benxo [1,3] dioxole-5-sulfonyl] butylamine

Structural Information

Molecular Formula
C29H40N2O8S
SMILES
CC(CCC=O)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=CC3=C2OCO3
InChI
InChI=1S/C29H40N2O8S/c1-21(10-9-17-32)15-16-31(40(35,36)26-14-8-13-25-27(26)38-20-37-25)19-24(33)23(18-22-11-6-5-7-12-22)30-28(34)39-29(2,3)4/h5-8,11-14,17,21,23-24,33H,9-10,15-16,18-20H2,1-4H3,(H,30,34)/t21?,23-,24+/m0/s1
InChIKey
COLZQTSLFMGYAO-RPFBHVFUSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-4-ylsulfonyl-(3-methyl-6-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.25055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.25783 238.9
[M+Na]+ 599.23977 236.8
[M-H]- 575.24327 245.2
[M+NH4]+ 594.28437 241.1
[M+K]+ 615.21371 238.7
[M+H-H2O]+ 559.24781 231.2
[M+HCOO]- 621.24875 246.8
[M+CH3COO]- 635.26440 256.6
[M+Na-2H]- 597.22522 238.9
[M]+ 576.25000 247.8
[M]- 576.25110 247.8
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.