CID 457141

Pradimicin acyl der.

Structural Information

Molecular Formula
C42H46N2O19
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C(=O)C
InChI
InChI=1S/C42H46N2O19/c1-12-7-20-26(33(52)23(12)39(56)43-13(2)40(57)58)25-18(10-19-27(34(25)53)30(49)17-8-16(59-6)9-21(46)24(17)29(19)48)31(50)37(20)62-42-36(55)38(28(14(3)61-42)44(5)15(4)45)63-41-35(54)32(51)22(47)11-60-41/h7-10,13-14,22,28,31-32,35-38,41-42,46-47,50-55H,11H2,1-6H3,(H,43,56)(H,57,58)/t13?,14?,22?,28?,31-,32?,35?,36?,37-,38?,41?,42?/m0/s1
InChIKey
GNFUDEPFJQDQQG-PGSIOSFHSA-N
Compound name
2-[[(5S,6S)-5-[5-[acetyl(methyl)amino]-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.2695 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.27678 293.2
[M+Na]+ 905.25872 295.7
[M-H]- 881.26222 294.2
[M+NH4]+ 900.30332 295.8
[M+K]+ 921.23266 290.1
[M+H-H2O]+ 865.26676 284.7
[M+HCOO]- 927.26770 296.4
[M+CH3COO]- 941.28335 298.9
[M+Na-2H]- 903.24417 322.2
[M]+ 882.26895 314.2
[M]- 882.27005 314.2
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.