CID 460802

(5s,6s)-5-{[4,6-dideoxy-4-(methylamino)-3-o-pentopyranosylhexopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-n-{(1r)-1-methyl-2-[(methylamino)oxy]-2-oxoethyl}-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamide

Structural Information

Molecular Formula
C41H47N3O18
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)ONC)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI
InChI=1S/C41H47N3O18/c1-12-7-19-25(32(51)22(12)38(55)44-13(2)39(56)62-43-5)24-17(10-18-26(33(24)52)29(48)16-8-15(57-6)9-20(45)23(16)28(18)47)30(49)36(19)60-41-35(54)37(27(42-4)14(3)59-41)61-40-34(53)31(50)21(46)11-58-40/h7-10,13-14,21,27,30-31,34-37,40-43,45-46,49-54H,11H2,1-6H3,(H,44,55)/t13-,14?,21?,27?,30+,31?,34?,35?,36+,37?,40?,41?/m1/s1
InChIKey
MAOFFYJSJMGHPT-FLLVOHPSSA-N
Compound name
methylamino (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

869.28546 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.29274 289.6
[M+Na]+ 892.27468 292.3
[M-H]- 868.27818 288.5
[M+NH4]+ 887.31928 291.8
[M+K]+ 908.24862 288.7
[M+H-H2O]+ 852.28272 281.6
[M+HCOO]- 914.28366 292.5
[M+CH3COO]- 928.29931 295.1
[M+Na-2H]- 890.26013 319.3
[M]+ 869.28491 308.6
[M]- 869.28601 308.6
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.