CID 457147

2-({(5s,6s)-5-[5-(3-amino-n-methylpropanoylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyperhydro-2h-pyran-2-yloxy)perhydro-2h-pyran-2-yloxy]-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
C43H49N3O19
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)CCN
InChI
InChI=1S/C43H49N3O19/c1-13-8-20-27(34(54)24(13)40(58)45-14(2)41(59)60)26-18(11-19-28(35(26)55)31(51)17-9-16(61-5)10-21(47)25(17)30(19)50)32(52)38(20)64-43-37(57)39(65-42-36(56)33(53)22(48)12-62-42)29(15(3)63-43)46(4)23(49)6-7-44/h8-11,14-15,22,29,32-33,36-39,42-43,47-48,52-57H,6-7,12,44H2,1-5H3,(H,45,58)(H,59,60)/t14?,15?,22?,29?,32-,33?,36?,37?,38-,39?,42?,43?/m0/s1
InChIKey
QMGAHVGTSDGYIB-IRKOIBPDSA-N
Compound name
2-[[(5S,6S)-5-[5-[3-aminopropanoyl(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

911.296 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.30328 298.4
[M+Na]+ 934.28522 300.4
[M-H]- 910.28872 299.2
[M+NH4]+ 929.32982 300.9
[M+K]+ 950.25916 296.5
[M+H-H2O]+ 894.29326 289.6
[M+HCOO]- 956.29420 301.3
[M+CH3COO]- 970.30985 303.6
[M+Na-2H]- 932.27067 329.3
[M]+ 911.29545 319.6
[M]- 911.29655 319.6
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.