CID 54654489

Chebi:100595

Structural Information

Molecular Formula
C29H32ClN5O6
SMILES
CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C
InChI
InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23+,25-/m0/s1
InChIKey
VDMGESCZGFUZFC-PWWKTKHKSA-N
Compound name
2-[(2S,4aR,12aR)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

581.2041 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.21138 215.1
[M+Na]+ 604.19332 218.4
[M-H]- 580.19682 219.5
[M+NH4]+ 599.23792 215.2
[M+K]+ 620.16726 218.0
[M+H-H2O]+ 564.20136 208.8
[M+HCOO]- 626.20230 217.4
[M+CH3COO]- 640.21795 215.4
[M+Na-2H]- 602.17877 209.6
[M]+ 581.20355 216.2
[M]- 581.20465 216.2
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.