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 256.2
[M+Na]+ 737.18412 262.3
[M-H]- 713.18762 257.4
[M+NH4]+ 732.22872 259.1
[M+K]+ 753.15806 247.4
[M+H-H2O]+ 697.19216 243.2
[M+HCOO]- 759.19310 260.7
[M+CH3COO]- 773.20875 289.8
[M+Na-2H]- 735.16957 278.5
[M]+ 714.19435 275.3
[M]- 714.19545 275.3
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