CID 461713

2-[[(5s,6s)-6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C42H48N2O18
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5OC)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)OC)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI
InChI=1S/C42H48N2O18/c1-13-8-20-26(37(58-7)23(13)39(53)44-14(2)40(54)55)25-18(11-19-27(33(25)50)30(47)17-9-16(56-5)10-22(57-6)24(17)29(19)46)31(48)36(20)61-42-35(52)38(28(43-4)15(3)60-42)62-41-34(51)32(49)21(45)12-59-41/h8-11,14-15,21,28,31-32,34-36,38,41-43,45,48-52H,12H2,1-7H3,(H,44,53)(H,54,55)/t14?,15?,21?,28?,31-,32?,34?,35?,36-,38?,41?,42?/m0/s1
InChIKey
UPDYMUALICAIAX-GUVLOTKUSA-N
Compound name
2-[[(5S,6S)-6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-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

868.2902 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.29748 290.6
[M+Na]+ 891.27942 293.9
[M-H]- 867.28292 289.8
[M+NH4]+ 886.32402 292.9
[M+K]+ 907.25336 288.1
[M+H-H2O]+ 851.28746 282.7
[M+HCOO]- 913.28840 293.6
[M+CH3COO]- 927.30405 296.2
[M+Na-2H]- 889.26487 318.5
[M]+ 868.28965 309.5
[M]- 868.29075 309.5
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.