CID 5479353

Bdbm1042

Structural Information

Molecular Formula
C34H42N2O5S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)SC)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H42N2O5S/c1-34(2,3)41-33(40)35-28(19-22-10-6-5-7-11-22)29(37)21-25(18-23-14-16-26(42-4)17-15-23)32(39)36-31-27-13-9-8-12-24(27)20-30(31)38/h5-17,25,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t25-,28+,29+,30-,31+/m1/s1
InChIKey
YQGGCSWNCZJMOG-QQUXCFAXSA-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-methylsulfanylphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.28143 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.28871 242.9
[M+Na]+ 613.27065 240.1
[M-H]- 589.27415 248.3
[M+NH4]+ 608.31525 246.0
[M+K]+ 629.24459 236.5
[M+H-H2O]+ 573.27869 234.4
[M+HCOO]- 635.27963 249.5
[M+CH3COO]- 649.29528 258.2
[M+Na-2H]- 611.25610 237.5
[M]+ 590.28088 244.9
[M]- 590.28198 244.9
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

No patent data available for this compound.