CID 461712

2-[[(5s,6s)-6,9,14-trihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,11-dimethoxy-3-methyl-8-oxo-6,13-dihydro-5h-benzo[a]tetracene-2-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C41H48N2O17
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(CC5=C(C4=O)C(=CC(=C5)OC)O)C(=C3C6=C2C=C(C(=C6OC)C(=O)NC(C)C(=O)O)C)O)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI
InChI=1S/C41H48N2O17/c1-13-7-21-27(36(56-6)24(13)38(52)43-14(2)39(53)54)26-20(11-19-18(30(26)47)9-16-8-17(55-5)10-22(44)25(16)29(19)46)31(48)35(21)59-41-34(51)37(28(42-4)15(3)58-41)60-40-33(50)32(49)23(45)12-57-40/h7-8,10-11,14-15,23,28,31-35,37,40-42,44-45,47-51H,9,12H2,1-6H3,(H,43,52)(H,53,54)/t14?,15?,23?,28?,31-,32?,33?,34?,35-,37?,40?,41?/m0/s1
InChIKey
KVQQDTUTAMLTJN-ZYXYHJPFSA-N
Compound name
2-[[(5S,6S)-6,9,14-trihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,11-dimethoxy-3-methyl-8-oxo-6,13-dihydro-5H-benzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.2953 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.30258 284.2
[M+Na]+ 863.28452 287.6
[M-H]- 839.28802 282.8
[M+NH4]+ 858.32912 286.5
[M+K]+ 879.25846 282.9
[M+H-H2O]+ 823.29256 275.9
[M+HCOO]- 885.29350 287.3
[M+CH3COO]- 899.30915 290.1
[M+Na-2H]- 861.26997 312.2
[M]+ 840.29475 303.5
[M]- 840.29585 303.5
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.