CID 135469250

Phenylrifampin

Structural Information

Molecular Formula
C49H62N4O12
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)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)CC6=CC=CC=C6)/C
InChI
InChI=1S/C49H62N4O12/c1-26-14-13-15-27(2)48(61)51-39-34(24-50-53-21-19-52(20-22-53)25-33-16-11-10-12-17-33)43(58)36-37(44(39)59)42(57)31(6)46-38(36)47(60)49(8,65-46)63-23-18-35(62-9)28(3)45(64-32(7)54)30(5)41(56)29(4)40(26)55/h10-18,23-24,26,28-30,35,40-41,45,55-59H,19-22,25H2,1-9H3,(H,51,61)/b14-13+,23-18+,27-15-,50-24+/t26-,28+,29+,30+,35-,40-,41+,45+,49-/m0/s1
InChIKey
FGNLFNLQBDIOBJ-OMGSMOLVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

898.4364 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.443676 287.8
[M+Na]+ 921.425618 294.3
[M-H]- 897.429124 282.3
[M+NH4]+ 916.470223 288.2
[M+K]+ 937.399558 278.9
[M+H-H2O]+ 881.433660 271.6
[M+HCOO]- 943.434601 289.0
[M+CH3COO]- 957.450251 291.2
[M+Na-2H]- 919.411066 289.4
[M]+ 898.43585142 302.0
[M]- 898.43694858 302.0
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

patents stripe