CID 457699

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-3-o-(2-deoxy-2-fluorohexopyranosyl)-4-(methylamino)-

Structural Information

Molecular Formula
C42H47FN2O18
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(C(O7)CO)O)O)F)NC
InChI
InChI=1S/C42H47FN2O18/c1-12-7-19-25(33(52)22(12)39(56)45-13(2)40(57)59-6)24-17(10-18-26(34(24)53)30(49)16-8-15(58-5)9-20(47)23(16)29(18)48)31(50)37(19)62-42-36(55)38(28(44-4)14(3)60-42)63-41-27(43)35(54)32(51)21(11-46)61-41/h7-10,13-14,21,27-28,31-32,35-38,41-42,44,46-47,50-55H,11H2,1-6H3,(H,45,56)/t13?,14?,21?,27?,28?,31-,32?,35?,36?,37-,38?,41?,42?/m0/s1
InChIKey
LBDSKYCEAMRFSU-HIRFTSAKSA-N
Compound name
methyl 2-[[(5S,6S)-5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-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

886.28076 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.28804 293.5
[M+Na]+ 909.26998 297.1
[M-H]- 885.27348 292.9
[M+NH4]+ 904.31458 296.0
[M+K]+ 925.24392 291.4
[M+H-H2O]+ 869.27802 286.1
[M+HCOO]- 931.27896 296.6
[M+CH3COO]- 945.29461 299.2
[M+Na-2H]- 907.25543 321.9
[M]+ 886.28021 312.5
[M]- 886.28131 312.5
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.