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]+ 836.479076 291.7
[M+Na]+ 858.461018 290.9
[M-H]- 834.464524 282.8
[M+NH4]+ 853.505623 289.0
[M+K]+ 874.434958 278.6
[M+H-H2O]+ 818.469060 276.3
[M+HCOO]- 880.470001 290.0
[M+CH3COO]- 894.485651 292.8
[M+Na-2H]- 856.446466 308.4
[M]+ 835.47125142 293.5
[M]- 835.47234858 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.