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 309.0
[M+Na]+ 966.55495 313.1
[M-H]- 942.55845 304.0
[M+NH4]+ 961.59955 307.8
[M+K]+ 982.52889 291.7
[M+H-H2O]+ 926.56299 283.6
[M+HCOO]- 988.56393 308.4
[M+CH3COO]- 1002.5796 310.7
[M+Na-2H]- 964.54040 327.1
[M]+ 943.56518 315.9
[M]- 943.56628 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.