CID 6476318

Mc-05525

Structural Information

Molecular Formula
C32H48O8
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)CCC(C[C@H](/C=C/C4C5(O4)CO[C@H]6[C@@]5(C(C=C([C@H]6OC)C)C(=O)O3)O)C)C)O[C@@H]1C
InChI
InChI=1S/C32H48O8/c1-18-7-9-23-15-24(16-30(39-23)12-11-20(3)22(5)38-30)37-29(33)25-14-21(4)27(35-6)28-32(25,34)31(17-36-28)26(40-31)10-8-19(2)13-18/h8,10,14,18-20,22-28,34H,7,9,11-13,15-17H2,1-6H3/b10-8+/t18?,19-,20-,22+,23+,24-,25?,26?,27+,28+,30-,31?,32+/m0/s1
InChIKey
KNCVVVORWVKKBK-KUFZBTPVSA-N
Compound name
(4E,5'S,6R,6'R,11R,13R,15S,21R,22R,25R)-25-hydroxy-21-methoxy-5',6,6',8,20-pentamethylspiro[2,12,16,23-tetraoxapentacyclo[16.6.1.111,15.01,3.022,25]hexacosa-4,19-diene-13,2'-oxane]-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3349 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34218 220.5
[M+Na]+ 583.32412 225.2
[M-H]- 559.32762 226.7
[M+NH4]+ 578.36872 222.6
[M+K]+ 599.29806 230.7
[M+H-H2O]+ 543.33216 219.2
[M+HCOO]- 605.33310 213.3
[M+CH3COO]- 619.34875 224.5
[M+Na-2H]- 581.30957 218.3
[M]+ 560.33435 222.2
[M]- 560.33545 222.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.