CID 57125363

Neocarzinostatin

Structural Information

Molecular Formula
C35H35NO12
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C=C3C2CC#CC4[C@@](O4)(C#C3)C5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O
InChI
InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25?,26?,28-,29+,30-,31-,33-,35+/m1/s1
InChIKey
BLXZMHNVKCEIJX-LTZUVELHSA-N
Compound name
[(4S,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

911
References

21250
Patents

661.21594 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.22322 238.0
[M+Na]+ 684.20516 232.3
[M-H]- 660.20866 234.9
[M+NH4]+ 679.24976 234.9
[M+K]+ 700.17910 234.4
[M+H-H2O]+ 644.21320 227.5
[M+HCOO]- 706.21414 234.7
[M+CH3COO]- 720.22979 234.4
[M+Na-2H]- 682.19061 233.4
[M]+ 661.21539 234.6
[M]- 661.21649 234.6
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