CID 3085323

Carcinomycin

Structural Information

Molecular Formula
C25H25NO11
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)O)O)(C(=O)O)O)N)O
InChI
InChI=1S/C25H25NO11/c1-8-19(28)11(26)5-14(36-8)37-13-7-25(35,24(33)34)6-10-16(13)23(32)18-17(21(10)30)20(29)9-3-2-4-12(27)15(9)22(18)31/h2-4,8,11,13-14,19,27-28,30,32,35H,5-7,26H2,1H3,(H,33,34)/t8-,11-,13-,14-,19+,25-/m0/s1
InChIKey
LMGGOGHEVZMZCU-FGJMKEJPSA-N
Compound name
(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1356
Patents

515.14276 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.15004 214.6
[M+Na]+ 538.13198 222.5
[M+NH4]+ 533.17658 217.9
[M+K]+ 554.10592 219.9
[M-H]- 514.13548 215.6
[M+Na-2H]- 536.11743 211.5
[M]+ 515.14221 215.4
[M]- 515.14331 215.4
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