CID 156028101

Epirubicin glucuronide

Structural Information

Molecular Formula
C33H37NO17
SMILES
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C33H37NO17/c1-10-29(50-32-28(43)26(41)27(42)30(51-32)31(44)45)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)25(40)21-20(23(12)38)22(37)11-4-3-5-14(47-2)18(11)24(21)39/h3-5,10,13,15,17,26-30,32,35,38,40-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,17-,26-,27-,28+,29-,30-,32+,33-/m0/s1
InChIKey
PXOMSWXCVZBBIV-PQKSKRJKSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,6R)-4-amino-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1180
Patents

719.2062 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.213476 253.8
[M+Na]+ 742.195418 256.0
[M-H]- 718.198924 250.4
[M+NH4]+ 737.240023 254.9
[M+K]+ 758.169358 251.4
[M+H-H2O]+ 702.203460 245.3
[M+HCOO]- 764.204401 256.5
[M+CH3COO]- 778.220051 260.1
[M+Na-2H]- 740.180866 279.1
[M]+ 719.20565142 264.9
[M]- 719.20674858 264.9
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

patents stripe