CID 73551

N-trifluoroacetyldoxorubicin

Structural Information

Molecular Formula
C29H28F3NO12
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)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1
InChIKey
RQIOYWADAKTIJC-XUKKXQNXSA-N
Compound name
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-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-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

71
Patents

639.1564 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.16368 244.0
[M+Na]+ 662.14562 248.4
[M-H]- 638.14912 241.4
[M+NH4]+ 657.19022 245.6
[M+K]+ 678.11956 239.8
[M+H-H2O]+ 622.15366 231.6
[M+HCOO]- 684.15460 247.5
[M+CH3COO]- 698.17025 269.1
[M+Na-2H]- 660.13107 266.7
[M]+ 639.15585 257.3
[M]- 639.15695 257.3
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

patents stripe