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

409
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 278.1
[M+Na]+ 909.33512 287.6
[M-H]- 885.33862 276.6
[M+NH4]+ 904.37972 281.0
[M+K]+ 925.30906 275.2
[M+H-H2O]+ 869.34316 265.2
[M+HCOO]- 931.34410 281.9
[M+CH3COO]- 945.35975 284.1
[M+Na-2H]- 907.32057 281.2
[M]+ 886.34535 299.1
[M]- 886.34645 299.1
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.