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 242.4
[M+Na]+ 722.33126 250.3
[M+NH4]+ 717.37586 245.3
[M+K]+ 738.30520 245.5
[M-H]- 698.33476 243.1
[M+Na-2H]- 720.31671 237.5
[M]+ 699.34149 242.9
[M]- 699.34259 242.9
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.