CID 154699934

Ns00117924

Structural Information

Molecular Formula
C52H81NO14
SMILES
C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)O)OCCO)C)/C)O)OC)C)C)C)OC
InChI
InChI=1S/C52H81NO14/c1-31-15-11-10-12-16-32(2)44(63-8)29-39-20-18-37(7)52(62,67-39)49(59)50(60)53-22-14-13-17-40(53)51(61)66-45(34(4)27-38-19-21-43(42(56)28-38)65-24-23-54)30-41(55)33(3)26-36(6)47(58)48(64-9)46(57)35(5)25-31/h10-12,15-16,26,31,33-35,37-40,42-45,47-48,54,56,58,62H,13-14,17-25,27-30H2,1-9H3/b12-10?,15-11+,32-16?,36-26-/t31-,33-,34-,35-,37-,38+,39+,40+,42-,43-,44+,45+,47-,48+,52-/m1/s1
InChIKey
RUFNZQDXYVOQPG-UBPOICJQSA-N
Compound name
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

943.56573 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.57301 312.4
[M+Na]+ 966.55495 312.0
[M+NH4]+ 961.59955 312.0
[M+K]+ 982.52889 315.7
[M-H]- 942.55845 306.4
[M+Na-2H]- 964.54040 328.7
[M]+ 943.56518 311.0
[M]- 943.56628 311.0
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

No patent data available for this compound.