CID 54689040

Bdbm1942

Structural Information

Molecular Formula
C43H48N4O8S
SMILES
CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)[C@H](CC5=CN(C=N5)S(=O)(=O)C6=CC=C(C=C6)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C43H48N4O8S/c1-6-29(21-28-11-8-7-9-12-28)37-24-36(48)39(41(50)54-37)38(30-17-18-30)31-13-10-14-32(22-31)45-40(49)35(46-42(51)55-43(3,4)5)23-33-25-47(26-44-33)56(52,53)34-19-15-27(2)16-20-34/h7-16,19-20,22,24-26,29-30,35,38,48H,6,17-18,21,23H2,1-5H3,(H,45,49)(H,46,51)/t29?,35-,38?/m0/s1
InChIKey
PFVKUKWMVXMJNL-AVNRGTKPSA-N
Compound name
tert-butyl N-[(2S)-1-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]anilino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

780.3193 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.32658 261.1
[M+Na]+ 803.30852 259.8
[M-H]- 779.31202 274.6
[M+NH4]+ 798.35312 248.0
[M+K]+ 819.28246 258.2
[M+H-H2O]+ 763.31656 252.2
[M+HCOO]- 825.31750 267.9
[M+CH3COO]- 839.33315 290.4
[M+Na-2H]- 801.29397 258.9
[M]+ 780.31875 269.6
[M]- 780.31985 269.6
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.