CID 3039503

4'-propionylmegalomicin a

Structural Information

Molecular Formula
C47H84N2O16
SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OC(=O)CC)(C)O)C)OC3CC(C(C(O3)C)O)N(C)C)(C)OC4CC(C(C(O4)C)O)N(C)C)C)C)O)(C)O
InChI
InChI=1S/C47H84N2O16/c1-17-32-47(12,57)41(54)24(4)37(51)23(3)21-46(11,65-35-20-31(49(15)16)39(53)28(8)59-35)42(64-34-19-30(48(13)14)38(52)27(7)58-34)25(5)40(26(6)44(55)61-32)63-36-22-45(10,56)43(29(9)60-36)62-33(50)18-2/h23-32,34-36,38-43,52-54,56-57H,17-22H2,1-16H3
InChIKey
YQHODAJDQQTHDA-UHFFFAOYSA-N
Compound name
[6-[[6,7-bis[[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

932.5821 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.58938 298.2
[M+Na]+ 955.57132 295.4
[M+NH4]+ 950.61592 297.2
[M+K]+ 971.54526 300.9
[M-H]- 931.57482 290.8
[M+Na-2H]- 953.55677 318.9
[M]+ 932.58155 296.0
[M]- 932.58265 296.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe