CID 15956234

L-norvalinamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-(4r)-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]prolyl-n1-(phenylsulfonyl)-

Structural Information

Molecular Formula
C42H51N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C1=CC=CC=C1)NC(=O)C2CC(CN2C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H51N5O9S/c1-8-15-32(38(48)46-57(52,53)30-18-13-10-14-19-30)44-39(49)35-23-29(25-47(35)40(50)37(26(2)3)45-41(51)56-42(4,5)6)55-36-24-33(27-16-11-9-12-17-27)43-34-22-28(54-7)20-21-31(34)36/h9-14,16-22,24,26,29,32,35,37H,8,15,23,25H2,1-7H3,(H,44,49)(H,45,51)(H,46,48)/t29?,32-,35?,37-/m0/s1
InChIKey
TWWXPGBIYKMCTN-JLPPBCCCSA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

801.34076 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.34804 263.3
[M+Na]+ 824.32998 271.9
[M-H]- 800.33348 266.5
[M+NH4]+ 819.37458 268.0
[M+K]+ 840.30392 259.1
[M+H-H2O]+ 784.33802 264.6
[M+HCOO]- 846.33896 269.0
[M+CH3COO]- 860.35461 300.3
[M+Na-2H]- 822.31543 283.7
[M]+ 801.34021 301.8
[M]- 801.34131 301.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.