CID 6474902

(23e,25e,27e,29e,31e,33e,35e)-22-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid

Structural Information

Molecular Formula
C45H65NO16
SMILES
CC\1COC(=O)CC(=O)CCCC(=O)CC(CC(CC(CC(=O)CC(C(C(CC(/C=C/C=C/C=C/C=C/C=C/C=C/C=C1)OC2C(C(C(C(O2)C)O)N)O)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C45H65NO16/c1-28-16-13-11-9-7-5-3-4-6-8-10-12-14-19-36(62-45-43(57)41(46)42(56)29(2)61-45)26-38(54)40(44(58)59)37(53)24-35(52)23-34(51)22-33(50)21-32(49)20-30(47)17-15-18-31(48)25-39(55)60-27-28/h3-14,16,19,28-29,32-34,36-38,40-43,45,49-51,53-54,56-57H,15,17-18,20-27,46H2,1-2H3,(H,58,59)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,19-14+
InChIKey
CKZKNQXQZYLODM-PLYLMYETSA-N
Compound name
(23E,25E,27E,29E,31E,33E,35E)-22-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

875.43036 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.43764 288.5
[M+Na]+ 898.41958 292.5
[M-H]- 874.42308 285.8
[M+NH4]+ 893.46418 287.9
[M+K]+ 914.39352 275.8
[M+H-H2O]+ 858.42762 256.5
[M+HCOO]- 920.42856 288.6
[M+CH3COO]- 934.44421 291.3
[M+Na-2H]- 896.40503 309.3
[M]+ 875.42981 297.3
[M]- 875.43091 297.3
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.