CID 122795

Pradimicin a ethyl ester

Structural Information

Molecular Formula
C42H48N2O18
SMILES
CCOC(=O)[C@@H](C)NC(=O)C1=C(C2=C(C=C1C)[C@@H]([C@H](C3=CC4=C(C(=C32)O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)OC6C(C(C(C(O6)C)NC)OC7C(C(C(CO7)O)O)O)O)O
InChI
InChI=1S/C42H48N2O18/c1-7-58-40(56)14(3)44-39(55)23-13(2)8-20-26(33(23)51)25-18(11-19-27(34(25)52)30(48)17-9-16(57-6)10-21(45)24(17)29(19)47)31(49)37(20)61-42-36(54)38(28(43-5)15(4)60-42)62-41-35(53)32(50)22(46)12-59-41/h8-11,14-15,22,28,31-32,35-38,41-43,45-46,49-54H,7,12H2,1-6H3,(H,44,55)/t14-,15?,22?,28?,31+,32?,35?,36?,37+,38?,41?,42?/m1/s1
InChIKey
WXUGBLPUHYDDRP-DYGLELDTSA-N
Compound name
ethyl (2R)-2-[[(5S,6S)-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.2902 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.29748 288.9
[M+Na]+ 891.27942 292.2
[M-H]- 867.28292 288.0
[M+NH4]+ 886.32402 291.2
[M+K]+ 907.25336 287.0
[M+H-H2O]+ 851.28746 281.1
[M+HCOO]- 913.28840 292.0
[M+CH3COO]- 927.30405 294.6
[M+Na-2H]- 889.26487 317.0
[M]+ 868.28965 307.6
[M]- 868.29075 307.6
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.