CID 135511280

Lm118

Structural Information

Molecular Formula
C43H56N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)C)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/C43H56N4O11/c1-20-12-11-13-21(2)41(54)44-33-32-31(45-43(46-32)15-17-47(9)18-16-43)28-29(37(33)52)36(51)25(6)39-30(28)40(53)42(8,58-39)56-19-14-27(55-10)22(3)38(57-26(7)48)24(5)35(50)23(4)34(20)49/h11-14,19-20,22-24,27,34-35,38,45,49-52H,15-18H2,1-10H3/b12-11+,19-14+,21-13-,44-33?/t20-,22+,23+,24+,27-,34-,35+,38+,42-/m0/s1
InChIKey
CDYMWOBRKMODOR-JREGXPLXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-1',3,7,12,14,16,18,22-octamethyl-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

2
References

27
Patents

804.39453 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.40181 266.6
[M+Na]+ 827.38375 274.5
[M-H]- 803.38725 261.4
[M+NH4]+ 822.42835 267.4
[M+K]+ 843.35769 258.4
[M+H-H2O]+ 787.39179 247.3
[M+HCOO]- 849.39273 268.6
[M+CH3COO]- 863.40838 271.7
[M+Na-2H]- 825.36920 269.6
[M]+ 804.39398 280.0
[M]- 804.39508 280.0
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