CID 6450862

Tetrahydrorifamycin s

Structural Information

Molecular Formula
C37H49NO12
SMILES
C[C@H]1CCCC(C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)C
InChI
InChI=1S/C37H49NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h13-20,25,29-30,33,41-43H,10-12H2,1-9H3,(H,38,46)/b14-13+/t16-,17?,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
InChIKey
XFVYSNJVWMMLIE-LONSXKSTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,25-pentaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

699.3255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.33278 268.2
[M+Na]+ 722.31472 272.8
[M-H]- 698.31822 263.5
[M+NH4]+ 717.35932 268.1
[M+K]+ 738.28866 259.7
[M+H-H2O]+ 682.32276 254.2
[M+HCOO]- 744.32370 269.5
[M+CH3COO]- 758.33935 272.3
[M+Na-2H]- 720.30017 270.3
[M]+ 699.32495 275.0
[M]- 699.32605 275.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.