CID 135459749

Schembl30248391

Structural Information

Molecular Formula
C47H56N2O15
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/OC(CC5=CC=CC=C5)C(=O)O)/C
InChI
InChI=1S/C47H56N2O15/c1-22-14-13-15-23(2)45(57)49-36-30(21-48-64-32(46(58)59)20-29-16-11-10-12-17-29)40(54)33-34(41(36)55)39(53)27(6)43-35(33)44(56)47(8,63-43)61-19-18-31(60-9)24(3)42(62-28(7)50)26(5)38(52)25(4)37(22)51/h10-19,21-22,24-26,31-32,37-38,42,51-55H,20H2,1-9H3,(H,49,57)(H,58,59)/b14-13+,19-18+,23-15-,48-21+/t22-,24+,25+,26+,31-,32?,37-,38+,42+,47-/m0/s1
InChIKey
AXDOKXHGCKQJBH-SSSZWINHSA-N
Compound name
2-[(E)-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-26-yl]methylideneamino]oxy-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

888.36804 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.37532 281.1
[M+Na]+ 911.35726 287.3
[M-H]- 887.36076 279.2
[M+NH4]+ 906.40186 282.6
[M+K]+ 927.33120 273.3
[M+H-H2O]+ 871.36530 265.9
[M+HCOO]- 933.36624 283.5
[M+CH3COO]- 947.38189 285.8
[M+Na-2H]- 909.34271 287.3
[M]+ 888.36749 297.6
[M]- 888.36859 297.6
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