CID 6479879

(tert-butoxycarbonylamino)-[(7-methoxy-2-phenyl-4-quinolyl)methyl]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C40H48N4O7
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)CC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C40H48N4O7/c1-39(2,3)51-38(49)42-31-16-12-7-5-6-11-15-28-23-40(28,37(47)48)43-35(45)34-20-25(24-44(34)36(31)46)19-27-21-32(26-13-9-8-10-14-26)41-33-22-29(50-4)17-18-30(27)33/h8-11,13-15,17-18,21-22,25,28,31,34H,5-7,12,16,19-20,23-24H2,1-4H3,(H,42,49)(H,43,45)(H,47,48)/b15-11+/t25-,28?,31+,34+,40-/m1/s1
InChIKey
IODOOCLJCYCBQC-UHHIMCQCSA-N
Compound name
(1S,4R,7E,14S,18R)-18-[(7-methoxy-2-phenylquinolin-4-yl)methyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.3523 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.35958 254.8
[M+Na]+ 719.34152 255.3
[M-H]- 695.34502 257.4
[M+NH4]+ 714.38612 246.4
[M+K]+ 735.31546 252.0
[M+H-H2O]+ 679.34956 250.6
[M+HCOO]- 741.35050 255.0
[M+CH3COO]- 755.36615 269.7
[M+Na-2H]- 717.32697 249.8
[M]+ 696.35175 251.8
[M]- 696.35285 251.8
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

No patent data available for this compound.