CID 503218

Schembl7390522

Structural Information

Molecular Formula
C41H52N6O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)S(=O)(=O)CC3=CC=CC=N3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H52N6O6S/c1-27(2)37(45-38(49)33-19-18-29-15-9-10-17-32(29)43-33)40(51)44-34(23-28-13-7-6-8-14-28)36(48)25-47-22-20-31(24-35(47)39(50)46-41(3,4)5)54(52,53)26-30-16-11-12-21-42-30/h6-19,21,27,31,34-37,48H,20,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
JMCPNTYRFIZXLG-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethylsulfonyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

756.3669 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.37418 259.9
[M+Na]+ 779.35612 252.0
[M-H]- 755.35962 263.7
[M+NH4]+ 774.40072 249.3
[M+K]+ 795.33006 250.3
[M+H-H2O]+ 739.36416 248.3
[M+HCOO]- 801.36510 258.0
[M+CH3COO]- 815.38075 291.8
[M+Na-2H]- 777.34157 260.4
[M]+ 756.36635 258.0
[M]- 756.36745 258.0
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

patents stripe