CID 135563689

Rifamycin sv hemiaminal

Structural Information

Molecular Formula
C37H47NO13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2(C=C(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)O)O)/C
InChI
InChI=1S/C37H47NO13/c1-16-11-10-12-17(2)35(46)38-37(47)15-23(40)25-26(34(37)45)30(43)21(6)32-27(25)33(44)36(8,51-32)49-14-13-24(48-9)18(3)31(50-22(7)39)20(5)29(42)19(4)28(16)41/h10-16,18-20,24,28-29,31,40-43,47H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,28-,29+,31+,36-,37?/m0/s1
InChIKey
HUFKGEYPPQXDFN-PYQVGWJQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,25,27-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,26-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.30475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.31203 263.6
[M+Na]+ 736.29397 269.2
[M-H]- 712.29747 259.5
[M+NH4]+ 731.33857 264.0
[M+K]+ 752.26791 255.0
[M+H-H2O]+ 696.30201 249.7
[M+HCOO]- 758.30295 265.4
[M+CH3COO]- 772.31860 268.3
[M+Na-2H]- 734.27942 266.2
[M]+ 713.30420 272.1
[M]- 713.30530 272.1
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.