CID 135483840

Nsc212553

Structural Information

Molecular Formula
C48H61N3O13
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)C(C)C(C5=CC=CC=C5)O)/C
InChI
InChI=1S/C48H61N3O13/c1-23-16-15-17-24(2)47(60)50-37-32(22-49-51(10)29(7)41(56)31-18-13-12-14-19-31)42(57)34-35(43(37)58)40(55)28(6)45-36(34)46(59)48(9,64-45)62-21-20-33(61-11)25(3)44(63-30(8)52)27(5)39(54)26(4)38(23)53/h12-23,25-27,29,33,38-39,41,44,53-58H,1-11H3,(H,50,60)/b16-15+,21-20+,24-17-,49-22+/t23-,25+,26+,27+,29?,33-,38-,39+,41?,44+,48-/m0/s1
InChIKey
RZQHPKOONPLPEZ-QCWPGYAUSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[(E)-[(1-hydroxy-1-phenylpropan-2-yl)-methylhydrazinylidene]methyl]-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

0
Patents

887.4204 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.42768 283.6
[M+Na]+ 910.40962 290.0
[M-H]- 886.41312 282.3
[M+NH4]+ 905.45422 285.5
[M+K]+ 926.38356 276.3
[M+H-H2O]+ 870.41766 268.0
[M+HCOO]- 932.41860 286.3
[M+CH3COO]- 946.43425 288.5
[M+Na-2H]- 908.39507 292.5
[M]+ 887.41985 304.0
[M]- 887.42095 304.0
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

No patent data available for this compound.