CID 5479355

Bdbm1044

Structural Information

Molecular Formula
C34H42N2O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)S(=O)(=O)C)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H42N2O7S/c1-34(2,3)43-33(40)35-28(19-22-10-6-5-7-11-22)29(37)21-25(18-23-14-16-26(17-15-23)44(4,41)42)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
BJSDYSQDZIOQOY-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-methylsulfonylphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.2713 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.27858 245.4
[M+Na]+ 645.26052 242.3
[M-H]- 621.26402 250.8
[M+NH4]+ 640.30512 246.8
[M+K]+ 661.23446 240.5
[M+H-H2O]+ 605.26856 237.4
[M+HCOO]- 667.26950 251.1
[M+CH3COO]- 681.28515 262.0
[M+Na-2H]- 643.24597 242.9
[M]+ 622.27075 248.2
[M]- 622.27185 248.2
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.