CID 118753557

Chembl3544601

Structural Information

Molecular Formula
C44H69NO14
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC4([C@H]5C=C(C1)COC5CCO4)O)O)C)/C(=C/[C@@H]6CC[C@H]([C@@H](C6)OC)O)/C)O)C)OC)OC
InChI
InChI=1S/C44H69NO14/c1-24-16-29-20-30-34(56-23-29)13-15-57-43(30,51)22-33(47)27(4)38(25(2)18-28-11-12-32(46)35(21-28)53-5)58-42(50)31-10-8-9-14-45(31)41(49)40(48)44(52)26(3)19-37(55-7)39(59-44)36(17-24)54-6/h18,20,24,26-28,30-39,46-47,51-52H,8-17,19,21-23H2,1-7H3/b25-18+/t24-,26+,27+,28-,30-,31-,32+,33-,34?,35+,36-,37-,38+,39+,43?,44+/m0/s1
InChIKey
SSXBEFGDCZWVOY-PCJCHHJWSA-N
Compound name
(3S,5S,6R,7S,9R,10R,18S,21S,22R,23S,33S)-10,23,25-trihydroxy-21-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-5,7-dimethoxy-3,9,22-trimethyl-20,26,30,34-tetraoxa-13-azapentacyclo[23.6.2.16,10.013,18.029,33]tetratriacont-1(32)-ene-11,12,19-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.4718 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.47908 291.7
[M+Na]+ 858.46102 290.9
[M-H]- 834.46452 282.8
[M+NH4]+ 853.50562 289.0
[M+K]+ 874.43496 278.6
[M+H-H2O]+ 818.46906 276.3
[M+HCOO]- 880.47000 290.0
[M+CH3COO]- 894.48565 292.8
[M+Na-2H]- 856.44647 308.4
[M]+ 835.47125 293.5
[M]- 835.47235 293.5
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.