CID 6445039

Adouetine z amidosulfonate [french]

Structural Information

Molecular Formula
C42H45N5O5
SMILES
CN(C)[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@@H]2CCCN2[C@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)41(50)45-40(49)35-19-12-26-47(35)37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-42(37)51)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,51)(H,45,49,50)/b25-24-/t34-,35-,36-,37-,38+/m0/s1
InChIKey
WDFAVPGSJNVWJW-RLLMKXODSA-N
Compound name
(2S)-1-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.34204 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.34932 233.4
[M+Na]+ 722.33126 223.8
[M-H]- 698.33476 223.5
[M+NH4]+ 717.37586 227.2
[M+K]+ 738.30520 225.6
[M+H-H2O]+ 682.33930 228.6
[M+HCOO]- 744.34024 226.1
[M+CH3COO]- 758.35589 228.6
[M+Na-2H]- 720.31671 234.3
[M]+ 699.34149 229.7
[M]- 699.34259 229.7
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.