CID 457151

Pradimicin deamino-oxo der.

Structural Information

Molecular Formula
C39H39NO20
SMILES
CC1C(=O)C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(CO)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
InChI
InChI=1S/C39H39NO20/c1-10-4-16-23(30(49)20(10)36(53)40-17(8-41)37(54)55)22-14(7-15-24(31(22)50)27(46)13-5-12(56-3)6-18(42)21(13)26(15)45)28(47)34(16)59-39-33(52)35(25(44)11(2)58-39)60-38-32(51)29(48)19(43)9-57-38/h4-7,11,17,19,28-29,32-35,38-39,41-43,47-52H,8-9H2,1-3H3,(H,40,53)(H,54,55)/t11?,17?,19?,28-,29?,32?,33?,34-,35?,38?,39?/m0/s1
InChIKey
UAOHANSNUJHRPR-KLRWIQISSA-N
Compound name
3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-oxo-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

841.20654 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.21382 278.6
[M+Na]+ 864.19576 281.6
[M-H]- 840.19926 277.7
[M+NH4]+ 859.24036 280.7
[M+K]+ 880.16970 276.5
[M+H-H2O]+ 824.20380 271.5
[M+HCOO]- 886.20474 281.7
[M+CH3COO]- 900.22039 284.6
[M+Na-2H]- 862.18121 304.3
[M]+ 841.20599 294.3
[M]- 841.20709 294.3
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.