CID 6326375

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-(4-hydroxyphenyl)-2-(r)-(phenylmethyl)hexanamide

Structural Information

Molecular Formula
C33H40N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-22-13-15-25(36)16-14-22)28(37)20-24(17-21-9-5-4-6-10-21)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
InChIKey
XCAIGOGENFFHKM-BANMPPSNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

560.28864 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29592 234.4
[M+Na]+ 583.27786 231.3
[M-H]- 559.28136 239.1
[M+NH4]+ 578.32246 237.3
[M+K]+ 599.25180 228.9
[M+H-H2O]+ 543.28590 225.5
[M+HCOO]- 605.28684 244.7
[M+CH3COO]- 619.30249 252.8
[M+Na-2H]- 581.26331 229.5
[M]+ 560.28809 233.0
[M]- 560.28919 233.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe