CID 5479248

132619-53-5

Structural Information

Molecular Formula
C33H40N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H]([C@@H](C4=CC=CC=C34)O)O)O
InChI
InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
InChIKey
HKAQGSPFDKETKG-HPZRALQFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1S,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

560.28864 Da
Monoisotopic Mass

3.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.