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

literature stripe

Patent stripe

patents stripe