CID 3073806

11-o-xylosylpradimicin h

Structural Information

Molecular Formula
C44H50N2O22
SMILES
CC1C(C(C(C(O1)OC2C(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)OC7C(C(C(CO7)O)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)NC
InChI
InChI=1S/C44H50N2O22/c1-11-5-18-25(33(55)22(11)40(60)46-12(2)41(61)62)24-16(30(52)38(18)67-44-37(59)39(27(45-4)13(3)65-44)68-43-36(58)32(54)21(49)10-64-43)8-17-26(34(24)56)29(51)15-6-14(7-19(47)23(15)28(17)50)66-42-35(57)31(53)20(48)9-63-42/h5-8,12-13,20-21,27,30-32,35-39,42-45,47-49,52-59H,9-10H2,1-4H3,(H,46,60)(H,61,62)
InChIKey
BATPVMGEAVJULR-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-3-methyl-8,13-dioxo-11-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

958.2855 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.29278 300.0
[M+Na]+ 981.27472 302.6
[M-H]- 957.27822 299.6
[M+NH4]+ 976.31932 302.3
[M+K]+ 997.24866 300.1
[M+H-H2O]+ 941.28276 295.5
[M+HCOO]- 1003.2837 302.7
[M+CH3COO]- 1017.2994 305.0
[M+Na-2H]- 979.26017 329.9
[M]+ 958.28495 316.0
[M]- 958.28605 316.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.