CID 44559995

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)NC[C@@H](C(=O)N[C@H](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+/t22?,24?,25-,26?,28-,30?,31?/m0/s1
InChIKey
XLDIAUNLPWGNHO-NUPNHORYSA-N
Compound name
[1-amino-3-[(3S,6S)-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

71
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

patents stripe