CID 6917791

Vinzolidine

Structural Information

Molecular Formula
C48H58ClN5O9
SMILES
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O
InChI
InChI=1S/C48H58ClN5O9/c1-7-44(59)24-29-25-47(42(57)61-6,37-31(14-19-52(26-29)27-44)30-12-9-10-13-34(30)50-37)33-22-32-35(23-36(33)60-5)51(4)39-46(32)16-20-53-18-11-15-45(8-2,38(46)53)40(62-28(3)55)48(39)41(56)54(21-17-49)43(58)63-48/h9-13,15,22-23,29,38-40,50,59H,7-8,14,16-21,24-27H2,1-6H3/t29-,38-,39+,40+,44-,45+,46+,47-,48-/m0/s1
InChIKey
MMRCWWRFYLZGAE-ZBZRSYSASA-N
Compound name
methyl (13S,15R,17S)-13-[(1'R,5S,9'R,11'R,12'R,19'R)-11'-acetyloxy-3-(2-chloroethyl)-12'-ethyl-5'-methoxy-8'-methyl-2,4-dioxospiro[1,3-oxazolidine-5,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene]-4'-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

12466
Patents

883.39233 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.399606 268.5
[M+Na]+ 906.381548 259.7
[M-H]- 882.385054 263.9
[M+NH4]+ 901.426153 263.8
[M+K]+ 922.355488 261.1
[M+H-H2O]+ 866.389590 256.6
[M+HCOO]- 928.390531 262.9
[M+CH3COO]- 942.406181 261.9
[M+Na-2H]- 904.366996 259.5
[M]+ 883.39178142 263.1
[M]- 883.39287858 263.1
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

patents stripe