CID 3073451

Pradimicin a pivaloyloxymethyl ester

Structural Information

Molecular Formula
C46H54N2O20
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)OCOC(=O)C(C)(C)C)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI
InChI=1S/C46H54N2O20/c1-15-9-22-28(35(55)25(15)41(59)48-16(2)42(60)64-14-65-45(61)46(4,5)6)27-20(12-21-29(36(27)56)32(52)19-10-18(62-8)11-23(49)26(19)31(21)51)33(53)39(22)67-44-38(58)40(30(47-7)17(3)66-44)68-43-37(57)34(54)24(50)13-63-43/h9-12,16-17,24,30,33-34,37-40,43-44,47,49-50,53-58H,13-14H2,1-8H3,(H,48,59)
InChIKey
GYCXDYUWDRPIKW-UHFFFAOYSA-N
Compound name
2-[[1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.32697 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.33425 303.6
[M+Na]+ 977.31619 306.7
[M-H]- 953.31969 304.7
[M+NH4]+ 972.36079 306.1
[M+K]+ 993.29013 299.8
[M+H-H2O]+ 937.32423 295.0
[M+HCOO]- 999.32517 306.5
[M+CH3COO]- 1013.3408 308.8
[M+Na-2H]- 975.30164 332.2
[M]+ 954.32642 322.1
[M]- 954.32752 322.1
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

No patent data available for this compound.