CID 503226

N-[1-[[(1s,2r)-1-benzyl-3-[(2s,4r)-2-(tert-butylcarbamoyl)-4-phenylsulfanyl-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2,2-dimethyl-propyl]quinoline-2-carboxamide

Structural Information

Molecular Formula
C42H53N5O4S
SMILES
CC(C)(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SC3=CC=CC=C3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C42H53N5O4S/c1-41(2,3)37(45-38(49)33-22-21-29-17-13-14-20-32(29)43-33)40(51)44-34(25-28-15-9-7-10-16-28)36(48)27-47-24-23-31(52-30-18-11-8-12-19-30)26-35(47)39(50)46-42(4,5)6/h7-22,31,34-37,48H,23-27H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37?/m1/s1
InChIKey
QMVDQRUKKBKLAY-SGIUYIQBSA-N
Compound name
N-[1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

723.38184 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.38912 260.8
[M+Na]+ 746.37106 253.4
[M-H]- 722.37456 265.4
[M+NH4]+ 741.41566 253.3
[M+K]+ 762.34500 250.0
[M+H-H2O]+ 706.37910 249.0
[M+HCOO]- 768.38004 260.0
[M+CH3COO]- 782.39569 287.4
[M+Na-2H]- 744.35651 259.5
[M]+ 723.38129 257.8
[M]- 723.38239 257.8
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