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
1
Annotation Hits

0
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

No literature data available for this compound.

Patent stripe

patents stripe