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

literature stripe

Patent stripe

patents stripe