CID 457146

2-[[(5s,6s)-5-[5-[(2-aminoacetyl)-methyl-amino]-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-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

Structural Information

Molecular Formula
C42H47N3O19
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)CN
InChI
InChI=1S/C42H47N3O19/c1-12-6-19-26(33(53)23(12)39(57)44-13(2)40(58)59)25-17(9-18-27(34(25)54)30(50)16-7-15(60-5)8-20(46)24(16)29(18)49)31(51)37(19)63-42-36(56)38(28(14(3)62-42)45(4)22(48)10-43)64-41-35(55)32(52)21(47)11-61-41/h6-9,13-14,21,28,31-32,35-38,41-42,46-47,51-56H,10-11,43H2,1-5H3,(H,44,57)(H,58,59)/t13?,14?,21?,28?,31-,32?,35?,36?,37-,38?,41?,42?/m0/s1
InChIKey
XVIYWSZSDPMVOI-FBHJYLPISA-N
Compound name
2-[[(5S,6S)-5-[5-[(2-aminoacetyl)-methylamino]-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

897.2804 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.28768 295.9
[M+Na]+ 920.26962 297.8
[M-H]- 896.27312 296.6
[M+NH4]+ 915.31422 298.3
[M+K]+ 936.24356 294.1
[M+H-H2O]+ 880.27766 287.1
[M+HCOO]- 942.27860 298.8
[M+CH3COO]- 956.29425 301.2
[M+Na-2H]- 918.25507 326.6
[M]+ 897.27985 317.1
[M]- 897.28095 317.1
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.