CID 114759

Galarubicin

Structural Information

Molecular Formula
C30H32FNO13
SMILES
C[C@H]1[C@H]([C@H]([C@H]([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)COC(=O)CCN)O)F)O)O
InChI
InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11-,15-,22+,23+,28-,29-,30-/m0/s1
InChIKey
CKXIPXAIFMTQCS-LRDUUELOSA-N
Compound name
[2-[(2S,4S)-4-[(2R,3R,4R,5S,6S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 3-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

3794
Patents

633.1858 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.19308 241.0
[M+Na]+ 656.17502 244.9
[M-H]- 632.17852 237.8
[M+NH4]+ 651.21962 242.5
[M+K]+ 672.14896 237.3
[M+H-H2O]+ 616.18306 229.5
[M+HCOO]- 678.18400 244.4
[M+CH3COO]- 692.19965 271.1
[M+Na-2H]- 654.16047 264.4
[M]+ 633.18525 253.9
[M]- 633.18635 253.9
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