CID 6326381

Bdbm891

Structural Information

Molecular Formula
C39H51N3O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCS(=O)CC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H51N3O7S/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-20-17-42-18-21-50(47)22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
XLZPJKXMTIWXCM-AIIVFDHXSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.3448 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.35208 259.3
[M+Na]+ 728.33402 252.3
[M-H]- 704.33752 264.8
[M+NH4]+ 723.37862 255.3
[M+K]+ 744.30796 250.3
[M+H-H2O]+ 688.34206 249.4
[M+HCOO]- 750.34300 260.6
[M+CH3COO]- 764.35865 277.4
[M+Na-2H]- 726.31947 253.4
[M]+ 705.34425 259.2
[M]- 705.34535 259.2
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.