CID 3035016

Amrubicin

Structural Information

Molecular Formula
C25H25NO9
SMILES
CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)O[C@H]5C[C@@H]([C@@H](CO5)O)O)N
InChI
InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
InChIKey
VJZITPJGSQKZMX-XDPRQOKASA-N
Compound name
(7S,9S)-9-acetyl-9-amino-7-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

296
References

33770
Patents

483.15292 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.16020 209.8
[M+Na]+ 506.14214 219.2
[M+NH4]+ 501.18674 215.0
[M+K]+ 522.11608 214.4
[M-H]- 482.14564 212.5
[M+Na-2H]- 504.12759 209.0
[M]+ 483.15237 211.6
[M]- 483.15347 211.6
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