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 303.0
[M+Na]+ 955.57132 305.5
[M-H]- 931.57482 301.6
[M+NH4]+ 950.61592 303.4
[M+K]+ 971.54526 287.6
[M+H-H2O]+ 915.57936 290.2
[M+HCOO]- 977.58030 304.0
[M+CH3COO]- 991.59595 306.4
[M+Na-2H]- 953.55677 336.7
[M]+ 932.58155 312.8
[M]- 932.58265 312.8
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