CID 70682998

Zinostatin stimalamer

Structural Information

Molecular Formula
C36H35NO11
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)C)NC)O)O
InChI
InChI=1S/C36H35NO11/c1-17-9-10-22-18(2)13-21(42-5)15-24(22)28(17)33(40)45-25-14-20-11-12-36(27-16-43-35(41)46-27)26(48-36)8-6-7-23(20)32(25)47-34-29(37-4)31(39)30(38)19(3)44-34/h7,9-10,13-15,19,25-27,29-32,34,37-39H,16H2,1-5H3/b23-7+/t19-,25-,26-,27+,29-,30+,31-,32?,34-,36+/m1/s1
InChIKey
FYQZGCBXYVWXSP-STTFAQHVSA-N
Compound name
[(4S,6R,9E,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 7-methoxy-2,5-dimethylnaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

147
References

10364
Patents

657.221 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.22828 236.1
[M+Na]+ 680.21022 230.2
[M-H]- 656.21372 233.0
[M+NH4]+ 675.25482 233.0
[M+K]+ 696.18416 232.5
[M+H-H2O]+ 640.21826 225.6
[M+HCOO]- 702.21920 232.9
[M+CH3COO]- 716.23485 232.6
[M+Na-2H]- 678.19567 231.6
[M]+ 657.22045 232.7
[M]- 657.22155 232.7
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