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]+ 944.573006 309.0
[M+Na]+ 966.554948 313.1
[M-H]- 942.558454 304.0
[M+NH4]+ 961.599553 307.8
[M+K]+ 982.528888 291.7
[M+H-H2O]+ 926.562990 283.6
[M+HCOO]- 988.563931 308.4
[M+CH3COO]- 1002.579581 310.7
[M+Na-2H]- 964.540396 327.1
[M]+ 943.56518142 315.9
[M]- 943.56627858 315.9
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.