CID 16072412

25-desacetoxy-16,17,18,19,28,29-hexahydro-2-(n-hydro)-25-hydroxy-15-methoxyrifamycin s

Structural Information

Molecular Formula
C36H53NO12
SMILES
CC1=C(C2=C(C(=O)C=C(C2=O)N)C3=C1O[C@](C3=O)(C)OCC[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)CCCC(C)C(=O)OC)O)O)O)OC)O
InChI
InChI=1S/C36H53NO12/c1-16(11-10-12-17(2)35(45)47-9)28(39)19(4)30(41)20(5)29(40)18(3)24(46-8)13-14-48-36(7)34(44)27-25-23(38)15-22(37)32(43)26(25)31(42)21(6)33(27)49-36/h15-20,24,28-30,39-42H,10-14,37H2,1-9H3/t16-,17?,18+,19+,20-,24-,28-,29+,30+,36-/m0/s1
InChIKey
HGGDKRBRBGHAAA-AUFOPLSBSA-N
Compound name
methyl (6S,7S,8R,9R,10R,11S,12S,13S)-15-[(2S)-7-amino-5-hydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-2-yl]oxy-7,9,11-trihydroxy-13-methoxy-2,6,8,10,12-pentamethylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.35675 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.36403 248.2
[M+Na]+ 714.34597 251.1
[M-H]- 690.34947 252.8
[M+NH4]+ 709.39057 251.8
[M+K]+ 730.31991 244.0
[M+H-H2O]+ 674.35401 234.0
[M+HCOO]- 736.35495 253.2
[M+CH3COO]- 750.37060 284.7
[M+Na-2H]- 712.33142 275.1
[M]+ 691.35620 275.4
[M]- 691.35730 275.4
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.