CID 6476416

25-da-3-pyrrolidino-methyl rifamycin sv

Structural Information

Molecular Formula
C40H54N2O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)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)O)C)OC)C)C)O)O)CN5CCCC5)/C
InChI
InChI=1S/C40H54N2O11/c1-19-12-11-13-20(2)39(50)41-30-25(18-42-15-9-10-16-42)35(47)27-28(36(30)48)34(46)24(6)37-29(27)38(49)40(7,53-37)52-17-14-26(51-8)21(3)32(44)23(5)33(45)22(4)31(19)43/h11-14,17,19,21-23,26,31-33,43-48H,9-10,15-16,18H2,1-8H3,(H,41,50)/b12-11+,17-14+,20-13-/t19-,21+,22+,23-,26-,31-,32+,33+,40-/m0/s1
InChIKey
MJJHENRHSHBSHX-ULVAIWHYSA-N
Compound name
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(pyrrolidin-1-ylmethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.37274 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.38002 272.8
[M+Na]+ 761.36196 279.4
[M-H]- 737.36546 267.9
[M+NH4]+ 756.40656 273.4
[M+K]+ 777.33590 268.7
[M+H-H2O]+ 721.37000 258.0
[M+HCOO]- 783.37094 274.5
[M+CH3COO]- 797.38659 277.1
[M+Na-2H]- 759.34741 270.8
[M]+ 738.37219 281.1
[M]- 738.37329 281.1
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.