CID 461711

2-[[(5s,6s)-5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-6,9,14-trihydroxy-1,11-dimethoxy-3,10-dimethyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C43H50N2O18
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5OC)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=CC(=C(C(=C6C4=O)O)C)OC)O)O)OC7C(C(C(CO7)O)O)O)N(C)C
InChI
InChI=1S/C43H50N2O18/c1-13-9-20-25(38(59-8)23(13)40(55)44-15(3)41(56)57)24-17(10-18-27(34(24)52)31(49)19-11-22(58-7)14(2)29(47)26(19)30(18)48)32(50)37(20)62-43-36(54)39(28(45(5)6)16(4)61-43)63-42-35(53)33(51)21(46)12-60-42/h9-11,15-16,21,28,32-33,35-37,39,42-43,46-47,50-54H,12H2,1-8H3,(H,44,55)(H,56,57)/t15?,16?,21?,28?,32-,33?,35?,36?,37-,39?,42?,43?/m0/s1
InChIKey
AZMQPDBMWCIJKO-LWUYRFORSA-N
Compound name
2-[[(5S,6S)-5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6,9,14-trihydroxy-1,11-dimethoxy-3,10-dimethyl-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

882.30585 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.31313 295.2
[M+Na]+ 905.29507 298.7
[M-H]- 881.29857 295.6
[M+NH4]+ 900.33967 298.0
[M+K]+ 921.26901 292.2
[M+H-H2O]+ 865.30311 287.5
[M+HCOO]- 927.30405 298.6
[M+CH3COO]- 941.31970 301.1
[M+Na-2H]- 903.28052 324.3
[M]+ 882.30530 316.4
[M]- 882.30640 316.4
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.