CID 5281578

Adouetine y

Structural Information

Molecular Formula
C34H40N4O4
SMILES
CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4
InChI
InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-/t23-,28-,29-,30-,31+/m0/s1
InChIKey
GVFKEVFAPIUOAI-ONQAJXPKSA-N
Compound name
(2S)-N-[(3R,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

568.30493 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.312206 239.2
[M+Na]+ 591.294148 233.0
[M-H]- 567.297654 224.8
[M+NH4]+ 586.338753 238.7
[M+K]+ 607.268088 233.9
[M+H-H2O]+ 551.302190 235.7
[M+HCOO]- 613.303131 234.1
[M+CH3COO]- 627.318781 235.7
[M+Na-2H]- 589.279596 242.1
[M]+ 568.30438142 238.2
[M]- 568.30547858 238.2
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.