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 215.9
[M+Na]+ 538.13198 221.0
[M-H]- 514.13548 217.3
[M+NH4]+ 533.17658 220.9
[M+K]+ 554.10592 221.0
[M+H-H2O]+ 498.14002 208.1
[M+HCOO]- 560.14096 217.0
[M+CH3COO]- 574.15661 246.5
[M+Na-2H]- 536.11743 239.9
[M]+ 515.14221 214.3
[M]- 515.14331 214.3
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