CID 10395314

Topostatin

Structural Information

Molecular Formula
C36H58N4O11S
SMILES
CCCCCCCC(C)C/C=C(\C)/C=C/C(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CC(C(=O)N)OS(=O)(=O)O)C)C
InChI
InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+
InChIKey
XLDIAUNLPWGNHO-XWZQQIMHSA-N
Compound name
[1-amino-3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

64
Patents

754.38226 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.38954 267.9
[M+Na]+ 777.37148 270.0
[M-H]- 753.37498 263.0
[M+NH4]+ 772.41608 253.0
[M+K]+ 793.34542 249.4
[M+H-H2O]+ 737.37952 244.3
[M+HCOO]- 799.38046 251.2
[M+CH3COO]- 813.39611 281.7
[M+Na-2H]- 775.35693 283.4
[M]+ 754.38171 280.9
[M]- 754.38281 280.9
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

No patent data available for this compound.