CID 125122

Baumycins

Structural Information

Molecular Formula
C34H43NO13
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)OC)O)(C(=O)C)O)N)OC(CC(C)O)OC(C)CO
InChI
InChI=1S/C34H43NO13/c1-14(37)9-23(45-15(2)13-36)48-33-16(3)46-24(10-20(33)35)47-22-12-34(43,17(4)38)11-19-26(22)32(42)28-27(30(19)40)29(39)18-7-6-8-21(44-5)25(18)31(28)41/h6-8,14-16,20,22-24,33,36-37,40,42-43H,9-13,35H2,1-5H3/t14?,15?,16-,20-,22-,23?,24-,33+,34-/m0/s1
InChIKey
MWURQTZZKGQQIE-GRZLGHIZSA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

27
Patents

673.27344 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.28072 250.2
[M+Na]+ 696.26266 253.7
[M-H]- 672.26616 248.5
[M+NH4]+ 691.30726 252.0
[M+K]+ 712.23660 245.6
[M+H-H2O]+ 656.27070 237.6
[M+HCOO]- 718.27164 253.6
[M+CH3COO]- 732.28729 280.8
[M+Na-2H]- 694.24811 275.3
[M]+ 673.27289 267.3
[M]- 673.27399 267.3
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