CID 28897

Julimycin b2

Structural Information

Molecular Formula
C38H34O14
SMILES
CC(C1C2=C(C(=O)C[C@]1(C)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C(C5=C(C=C4)C(=O)C6=C(C5=O)C(=O)C[C@](C6C(C)OC(=O)C)(C)O)O)OC(=O)C
InChI
InChI=1S/C38H34O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-44,49-50H,11-12H2,1-6H3/t13?,14?,29?,30?,37-,38-/m0/s1
InChIKey
JGYMCVKOAWXEOB-TYCAKJOLSA-N
Compound name
1-[(2S)-6-[(6S)-5-(1-acetyloxyethyl)-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.1949 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.20218 250.4
[M+Na]+ 737.18412 251.6
[M+NH4]+ 732.22872 251.6
[M+K]+ 753.15806 256.2
[M-H]- 713.18762 246.2
[M+Na-2H]- 735.16957 271.1
[M]+ 714.19435 249.8
[M]- 714.19545 249.8
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

No patent data available for this compound.