CID 135459756

4-deoxy-3,4-(1h)-imidazo-rifamycin s

Structural Information

Molecular Formula
C38H45N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C3=C(C4=C(C2=O)C(=C(C5=C4C(=O)[C@](O5)(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)N=CN3)/C
InChI
InChI=1S/C38H45N3O11/c1-16-11-10-12-17(2)37(48)41-29-28-27(39-15-40-28)24-25(33(29)46)32(45)21(6)35-26(24)36(47)38(8,52-35)50-14-13-23(49-9)18(3)34(51-22(7)42)20(5)31(44)19(4)30(16)43/h10-16,18-20,23,30-31,34,43-45H,1-9H3,(H,39,40)/b11-10+,14-13+,17-12-,41-29?/t16-,18+,19+,20+,23-,30-,31+,34+,38-/m0/s1
InChIKey
XFPMSTQHJHDDQL-YNZCQPQXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,24,26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

719.3054 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.31268 256.3
[M+Na]+ 742.29462 263.6
[M-H]- 718.29812 252.3
[M+NH4]+ 737.33922 257.3
[M+K]+ 758.26856 249.6
[M+H-H2O]+ 702.30266 237.5
[M+HCOO]- 764.30360 258.7
[M+CH3COO]- 778.31925 262.1
[M+Na-2H]- 740.28007 260.6
[M]+ 719.30485 268.4
[M]- 719.30595 268.4
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.