CID 457696

Hexopyranoside, (5s,6s)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-2-[[(2-methoxy-1-methyl-2-oxoethyl)amino]carbonyl]-3-methyl-8,13-dioxobenzo[a]naphthacen-5-yl 4,6-dideoxy-4-(methylamino)-3-o-pentofuranosyl-

Structural Information

Molecular Formula
C41H46N2O18
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)OC)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(O7)CO)O)O)NC
InChI
InChI=1S/C41H46N2O18/c1-12-7-19-25(32(50)22(12)38(54)43-13(2)39(55)57-6)24-17(10-18-26(33(24)51)29(47)16-8-15(56-5)9-20(45)23(16)28(18)46)30(48)36(19)60-41-35(53)37(27(42-4)14(3)58-41)61-40-34(52)31(49)21(11-44)59-40/h7-10,13-14,21,27,30-31,34-37,40-42,44-45,48-53H,11H2,1-6H3,(H,43,54)/t13?,14?,21?,27?,30-,31?,34?,35?,36-,37?,40?,41?/m0/s1
InChIKey
OTHZWTOIBWVEMI-IIOFOUJLSA-N
Compound name
methyl 2-[[(5S,6S)-5-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.27454 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.28182 288.3
[M+Na]+ 877.26376 292.1
[M-H]- 853.26726 288.7
[M+NH4]+ 872.30836 291.2
[M+K]+ 893.23770 290.5
[M+H-H2O]+ 837.27180 280.4
[M+HCOO]- 899.27274 291.8
[M+CH3COO]- 913.28839 294.4
[M+Na-2H]- 875.24921 312.9
[M]+ 854.27399 306.6
[M]- 854.27509 306.6
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.