CID 5479359

Bdbm1048

Structural Information

Molecular Formula
C35H44N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCO)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-29(20-24-9-5-4-6-10-24)30(39)22-27(19-25-15-13-23(14-16-25)17-18-38)33(41)37-32-28-12-8-7-11-26(28)21-31(32)40/h4-16,27,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t27-,29+,30+,31-,32+/m1/s1
InChIKey
LGYBUYUKEZVHLQ-SWMBRKMBSA-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-(2-hydroxyethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

588.31995 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.32723 242.7
[M+Na]+ 611.30917 238.7
[M-H]- 587.31267 247.0
[M+NH4]+ 606.35377 244.4
[M+K]+ 627.28311 236.0
[M+H-H2O]+ 571.31721 233.5
[M+HCOO]- 633.31815 252.4
[M+CH3COO]- 647.33380 258.3
[M+Na-2H]- 609.29462 236.9
[M]+ 588.31940 241.9
[M]- 588.32050 241.9
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