CID 5479360

L-693,549

Structural Information

Molecular Formula
C36H46N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCCO)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42)/t28-,30+,31+,32-,33+/m1/s1
InChIKey
ACDSTTDXRYHRGH-IROHOENBSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

602.3356 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.34288 246.9
[M+Na]+ 625.32482 242.4
[M-H]- 601.32832 250.9
[M+NH4]+ 620.36942 248.0
[M+K]+ 641.29876 239.5
[M+H-H2O]+ 585.33286 237.5
[M+HCOO]- 647.33380 256.1
[M+CH3COO]- 661.34945 261.1
[M+Na-2H]- 623.31027 240.6
[M]+ 602.33505 246.4
[M]- 602.33615 246.4
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.