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]+ 720.21348 253.8
[M+Na]+ 742.19542 256.0
[M-H]- 718.19892 250.4
[M+NH4]+ 737.24002 254.9
[M+K]+ 758.16936 251.4
[M+H-H2O]+ 702.20346 245.3
[M+HCOO]- 764.20440 256.5
[M+CH3COO]- 778.22005 260.1
[M+Na-2H]- 740.18087 279.1
[M]+ 719.20565 264.9
[M]- 719.20675 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