CID 135459701

Spiropiperidylrifamycin

Structural Information

Molecular Formula
C42H54N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCNCC5)C6=C(C(=C3O)C)O[C@@](C6=O)(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)O)/C
InChI
InChI=1S/C42H54N4O11/c1-19-11-10-12-20(2)40(53)44-32-31-30(45-42(46-31)14-16-43-17-15-42)27-28(36(32)51)35(50)24(6)38-29(27)39(52)41(8,57-38)55-18-13-26(54-9)21(3)37(56-25(7)47)23(5)34(49)22(4)33(19)48/h10-13,18-19,21-23,26,33-34,37,43,45,48-51H,14-17H2,1-9H3/b11-10+,18-13+,20-12-,44-32?/t19-,21+,22+,23+,26-,33-,34+,37+,41-/m0/s1
InChIKey
ITVHONAHFLZWGM-IZMQMJNFSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34
Patents

790.3789 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.38618 263.5
[M+Na]+ 813.36812 270.9
[M-H]- 789.37162 257.8
[M+NH4]+ 808.41272 264.0
[M+K]+ 829.34206 256.0
[M+H-H2O]+ 773.37616 243.7
[M+HCOO]- 835.37710 265.2
[M+CH3COO]- 849.39275 268.4
[M+Na-2H]- 811.35357 265.9
[M]+ 790.37835 276.2
[M]- 790.37945 276.2
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