CID 135459700

R-75-1

Structural Information

Molecular Formula
C46H54N4O12S
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/N=C\5/N(C6=CC=CC=C6S5)C)/C
InChI
InChI=1S/C46H54N4O12S/c1-21-14-13-15-22(2)44(58)48-35-28(20-47-49-45-50(9)29-16-11-12-17-31(29)63-45)39(55)32-33(40(35)56)38(54)26(6)42-34(32)43(57)46(8,62-42)60-19-18-30(59-10)23(3)41(61-27(7)51)25(5)37(53)24(4)36(21)52/h11-21,23-25,30,36-37,41,52-56H,1-10H3,(H,48,58)/b14-13+,19-18+,22-15-,47-20+,49-45-/t21-,23+,24+,25+,30-,36-,37+,41+,46-/m0/s1
InChIKey
RCBBVQBGDQKRKF-DAQAECEESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-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

408
References

0
Patents

886.3459 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.35318 291.1
[M+Na]+ 909.33512 298.5
[M+NH4]+ 904.37972 294.9
[M+K]+ 925.30906 301.4
[M-H]- 885.33862 292.5
[M+Na-2H]- 907.32057 297.0
[M]+ 886.34535 293.9
[M]- 886.34645 293.9
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.