CID 6321044

Schembl7331616

Structural Information

Molecular Formula
C39H51N3O8
SMILES
CC(C)(CO)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H51N3O8/c1-39(2,26-43)50-38(47)40-33(23-27-8-4-3-5-9-27)34(44)25-30(37(46)41-36-32-11-7-6-10-29(32)24-35(36)45)22-28-12-14-31(15-13-28)49-21-18-42-16-19-48-20-17-42/h3-15,30,33-36,43-45H,16-26H2,1-2H3,(H,40,47)(H,41,46)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
QMGIPROXSVANMO-AIIVFDHXSA-N
Compound name
(1-hydroxy-2-methylpropan-2-yl) N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

689.3676 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.37488 255.5
[M+Na]+ 712.35682 247.0
[M-H]- 688.36032 260.7
[M+NH4]+ 707.40142 249.1
[M+K]+ 728.33076 247.2
[M+H-H2O]+ 672.36486 244.4
[M+HCOO]- 734.36580 258.8
[M+CH3COO]- 748.38145 275.2
[M+Na-2H]- 710.34227 250.0
[M]+ 689.36705 253.2
[M]- 689.36815 253.2
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.