CID 6450880

8-o-acetylrifamycin s

Structural Information

Molecular Formula
C39H47NO13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)OC(=O)C)C)O[C@@](C4=O)(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
InChI
InChI=1S/C39H47NO13/c1-17-12-11-13-18(2)38(48)40-25-16-26(43)28-29(33(25)46)35(52-24(8)42)22(6)36-30(28)37(47)39(9,53-36)50-15-14-27(49-10)19(3)34(51-23(7)41)21(5)32(45)20(4)31(17)44/h11-17,19-21,27,31-32,34,44-45H,1-10H3,(H,40,48)/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,27-,31-,32+,34+,39-/m0/s1
InChIKey
JCBLMOFMLCIDKU-PRBNYMPYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.30475 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.31203 268.5
[M+Na]+ 760.29397 273.6
[M-H]- 736.29747 265.3
[M+NH4]+ 755.33857 269.0
[M+K]+ 776.26791 259.0
[M+H-H2O]+ 720.30201 254.3
[M+HCOO]- 782.30295 270.3
[M+CH3COO]- 796.31860 273.1
[M+Na-2H]- 758.27942 271.2
[M]+ 737.30420 278.7
[M]- 737.30530 278.7
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.