CID 6474043

2-[(5-{5-[(4-oxopent-2-enyl)methylamino]-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyperhydro-2h-pyran-2-yloxy)perhydro-2h-pyran-2-yloxy}(5s,6s)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[3,4-a]naphthacen-2-yl)carbonylamino]propanoic acid

Structural Information

Molecular Formula
C45H50N2O19
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/C=C/C(=O)C
InChI
InChI=1S/C45H50N2O19/c1-15-10-23-29(36(55)26(15)42(59)46-17(3)43(60)61)28-21(13-22-30(37(28)56)33(52)20-11-19(62-6)12-24(49)27(20)32(22)51)34(53)40(23)65-45-39(58)41(66-44-38(57)35(54)25(50)14-63-44)31(18(4)64-45)47(5)9-7-8-16(2)48/h7-8,10-13,17-18,25,31,34-35,38-41,44-45,49-50,53-58H,9,14H2,1-6H3,(H,46,59)(H,60,61)/b8-7+/t17?,18?,25?,31?,34-,35?,38?,39?,40-,41?,44?,45?/m0/s1
InChIKey
JMXZWWPVDACKOZ-RCDQZSIMSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-[methyl-[(E)-4-oxopent-2-enyl]amino]-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

922.3008 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.30808 299.6
[M+Na]+ 945.29002 302.0
[M-H]- 921.29352 300.7
[M+NH4]+ 940.33462 302.1
[M+K]+ 961.26396 296.1
[M+H-H2O]+ 905.29806 290.8
[M+HCOO]- 967.29900 302.6
[M+CH3COO]- 981.31465 304.9
[M+Na-2H]- 943.27547 328.8
[M]+ 922.30025 320.6
[M]- 922.30135 320.6
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.