CID 6438267

Angolamycin

Structural Information

Molecular Formula
C46H77NO17
SMILES
CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)CC=O)C)C)COC5C(C(C(C(O5)C)O)OC)OC
InChI
InChI=1S/C46H77NO17/c1-13-33-29(22-57-44-41(56-12)40(55-11)37(52)25(4)60-44)43-46(8,64-43)16-14-31(49)23(2)18-28(15-17-48)38(24(3)32(50)20-34(51)61-33)62-35-19-30(47(9)10)39(26(5)58-35)63-36-21-45(7,54)42(53)27(6)59-36/h14,16-17,23-30,32-33,35-44,50,52-54H,13,15,18-22H2,1-12H3/b16-14+
InChIKey
KZXDKUWSAVUSKI-JQIJEIRASA-N
Compound name
2-[(14E)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

355
Patents

915.51917 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.52645 286.4
[M+Na]+ 938.50839 290.5
[M-H]- 914.51189 283.1
[M+NH4]+ 933.55299 286.8
[M+K]+ 954.48233 274.6
[M+H-H2O]+ 898.51643 273.6
[M+HCOO]- 960.51737 287.7
[M+CH3COO]- 974.53302 290.5
[M+Na-2H]- 936.49384 315.7
[M]+ 915.51862 292.1
[M]- 915.51972 292.1
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