CID 6476579

25-desacetylrifamycin p

Structural Information

Molecular Formula
C36H44N2O10S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)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)O)C)OC)C)C5=C2SC=N5)O)/C
InChI
InChI=1S/C36H44N2O10S/c1-15-10-9-11-16(2)35(45)38-26-31(43)23-22(25-33(26)49-14-37-25)24-32(20(6)30(23)42)48-36(7,34(24)44)47-13-12-21(46-8)17(3)28(40)19(5)29(41)18(4)27(15)39/h9-15,17-19,21,27-29,39-43H,1-8H3,(H,38,45)/b10-9+,13-12+,16-11-/t15-,17+,18+,19-,21-,27-,28+,29+,36-/m0/s1
InChIKey
JJGDTQXMNCNHNY-RIFCHZFTSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

696.27167 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.27895 251.4
[M+Na]+ 719.26089 261.9
[M-H]- 695.26439 248.9
[M+NH4]+ 714.30549 254.2
[M+K]+ 735.23483 249.4
[M+H-H2O]+ 679.26893 234.4
[M+HCOO]- 741.26987 255.7
[M+CH3COO]- 755.28552 259.1
[M+Na-2H]- 717.24634 258.1
[M]+ 696.27112 268.6
[M]- 696.27222 268.6
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

patents stripe