CID 457703

2-[(5-{5-dimethylamino-3-hydroxy-4-[2-hydroxy-1-(2-hydroxy-ethoxy)-ethoxy]-6-methyl-tetrahydro-pyran-2-yloxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydro-benzo[a]naphthacene-2-carbonyl)-amino]-propionic acid

Structural Information

Molecular Formula
C40H46N2O17
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)OC(CO)OCCO)N(C)C
InChI
InChI=1S/C40H46N2O17/c1-14-9-21-27(33(49)24(14)38(52)41-15(2)39(53)54)26-19(12-20-28(34(26)50)31(47)18-10-17(55-6)11-22(45)25(18)30(20)46)32(48)36(21)59-40-35(51)37(29(42(4)5)16(3)57-40)58-23(13-44)56-8-7-43/h9-12,15-16,23,29,32,35-37,40,43-45,48-51H,7-8,13H2,1-6H3,(H,41,52)(H,53,54)/t15?,16?,23?,29?,32-,35?,36-,37?,40?/m0/s1
InChIKey
VPKCAMCHLJJYIR-BOSKIYQQSA-N
Compound name
2-[[(5S,6S)-5-[5-(dimethylamino)-3-hydroxy-4-[2-hydroxy-1-(2-hydroxyethoxy)ethoxy]-6-methyloxan-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

826.27966 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.28694 282.0
[M+Na]+ 849.26888 285.2
[M-H]- 825.27238 282.5
[M+NH4]+ 844.31348 284.5
[M+K]+ 865.24282 278.1
[M+H-H2O]+ 809.27692 270.9
[M+HCOO]- 871.27786 285.3
[M+CH3COO]- 885.29351 288.2
[M+Na-2H]- 847.25433 309.3
[M]+ 826.27911 303.5
[M]- 826.28021 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.