CID 5458319

Stamicin

Structural Information

Molecular Formula
C47H75NO16
SMILES
CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
InChI
InChI=1S/C47H75NO16/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-47-45(58)42(48)44(57)30(4)62-47)26-39-41(46(59)60)38(54)25-35(63-39)24-37(53)36(52)20-19-31(49)21-32(50)22-33(51)23-40(55)61-29(3)28(2)43(27)56/h5-6,8,10-18,27-39,41-45,47,49-54,56-58H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+
InChIKey
ZYYCHNFSUYYLTP-HWEHLMELSA-N
Compound name
(19E,21E,25E,27E,29E,31E)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,4,7,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3441
References

4
Patents

909.5086 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.51588 292.0
[M+Na]+ 932.49782 295.2
[M-H]- 908.50132 287.7
[M+NH4]+ 927.54242 291.3
[M+K]+ 948.47176 282.1
[M+H-H2O]+ 892.50586 265.1
[M+HCOO]- 954.50680 291.9
[M+CH3COO]- 968.52245 294.6
[M+Na-2H]- 930.48327 315.2
[M]+ 909.50805 300.9
[M]- 909.50915 300.9
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