CID 504167

3'-o-methylsteffimycin

Structural Information

Molecular Formula
C29H32O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)OC)O)OC
InChI
InChI=1S/C29H32O13/c1-10-23(38-4)22(34)25(39-5)28(41-10)42-24-18-14(26(35)29(2,36)27(24)40-6)9-13-17(21(18)33)20(32)16-12(19(13)31)7-11(37-3)8-15(16)30/h7-10,22-25,27-28,30,33-34,36H,1-6H3/t10-,22+,23-,24?,25+,27?,28-,29?/m0/s1
InChIKey
VHJWDTPKSIFZBV-NIVUTRQNSA-N
Compound name
2,5,7-trihydroxy-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

588.18427 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.19155 231.8
[M+Na]+ 611.17349 238.1
[M-H]- 587.17699 236.3
[M+NH4]+ 606.21809 236.0
[M+K]+ 627.14743 240.9
[M+H-H2O]+ 571.18153 222.5
[M+HCOO]- 633.18247 234.8
[M+CH3COO]- 647.19812 263.4
[M+Na-2H]- 609.15894 255.0
[M]+ 588.18372 240.4
[M]- 588.18482 240.4
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.