CID 457140

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

Structural Information

Molecular Formula
C41H44N2O19
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
InChI
InChI=1S/C41H44N2O19/c1-12-6-19-25(32(51)22(12)38(55)42-13(2)39(56)57)24-17(9-18-26(33(24)52)29(48)16-7-15(58-5)8-20(45)23(16)28(18)47)30(49)36(19)61-41-35(54)37(27(14(3)60-41)43(4)11-44)62-40-34(53)31(50)21(46)10-59-40/h6-9,11,13-14,21,27,30-31,34-37,40-41,45-46,49-54H,10H2,1-5H3,(H,42,55)(H,56,57)/t13?,14?,21?,27?,30-,31?,34?,35?,36-,37?,40?,41?/m0/s1
InChIKey
HSEHLUYSWRQWTK-IIOFOUJLSA-N
Compound name
2-[[(5S,6S)-5-[5-[formyl(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

868.25385 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.26113 289.3
[M+Na]+ 891.24307 291.9
[M-H]- 867.24657 289.4
[M+NH4]+ 886.28767 291.6
[M+K]+ 907.21701 286.7
[M+H-H2O]+ 851.25111 281.2
[M+HCOO]- 913.25205 292.3
[M+CH3COO]- 927.26770 295.0
[M+Na-2H]- 889.22852 317.5
[M]+ 868.25330 308.6
[M]- 868.25440 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.