CID 481895

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[(2,2-dimethylethyl)sulfonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethyethyl ester

Structural Information

Molecular Formula
C29H45N3O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C29H45N3O6S/c1-28(2,3)38-27(35)31-23(17-21-13-9-7-10-14-21)25(33)19-30-20-26(34)24(18-22-15-11-8-12-16-22)32-39(36,37)29(4,5)6/h7-16,23-26,30,32-34H,17-20H2,1-6H3,(H,31,35)/t23-,24-,25+,26+/m0/s1
InChIKey
QANXPVMPDMIWHG-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylsulfonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.3029 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.31018 231.5
[M+Na]+ 586.29212 226.7
[M-H]- 562.29562 232.3
[M+NH4]+ 581.33672 232.5
[M+K]+ 602.26606 225.3
[M+H-H2O]+ 546.30016 222.6
[M+HCOO]- 608.30110 237.8
[M+CH3COO]- 622.31675 253.6
[M+Na-2H]- 584.27757 231.5
[M]+ 563.30235 233.3
[M]- 563.30345 233.3
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.