CID 488078

Bdbm9630

Structural Information

Molecular Formula
C27H37N7O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=NN=NN3C)NS(=O)(=O)C)O
InChI
InChI=1S/C27H37N7O5S2/c1-27(2,3)29-24(36)20-14-10-9-13-19(20)16-23(35)21(15-18-11-7-6-8-12-18)28-25(37)22(31-41(5,38)39)17-40-26-30-32-33-34(26)4/h6-14,21-23,31,35H,15-17H2,1-5H3,(H,28,37)(H,29,36)/t21-,22+,23+/m0/s1
InChIKey
LRPLMBCLVHSVQG-YTFSRNRJSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.22974 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.23702 234.2
[M+Na]+ 626.21896 233.5
[M-H]- 602.22246 236.5
[M+NH4]+ 621.26356 231.6
[M+K]+ 642.19290 228.8
[M+H-H2O]+ 586.22700 225.2
[M+HCOO]- 648.22794 236.5
[M+CH3COO]- 662.24359 259.1
[M+Na-2H]- 624.20441 234.9
[M]+ 603.22919 237.6
[M]- 603.23029 237.6
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.