CID 463274

175233-59-7

Structural Information

Molecular Formula
C33H46N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC3=C(C=C2)N=CC=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C33H46N4O6/c1-32(2,3)42-30(40)36-26(18-22-11-8-7-9-12-22)28(38)20-34-21-29(39)27(37-31(41)43-33(4,5)6)19-23-14-15-25-24(17-23)13-10-16-35-25/h7-17,26-29,34,38-39H,18-21H2,1-6H3,(H,36,40)(H,37,41)/t26-,27-,28+,29+/m0/s1
InChIKey
SCFUZBGSNDDHBF-QUAHOIDUSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-quinolin-6-ylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.34174 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34902 242.0
[M+Na]+ 617.33096 237.1
[M-H]- 593.33446 242.9
[M+NH4]+ 612.37556 241.0
[M+K]+ 633.30490 237.0
[M+H-H2O]+ 577.33900 232.0
[M+HCOO]- 639.33994 250.7
[M+CH3COO]- 653.35559 263.5
[M+Na-2H]- 615.31641 241.5
[M]+ 594.34119 243.3
[M]- 594.34229 243.3
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

No patent data available for this compound.