CID 6448837

Nk 154183a

Structural Information

Molecular Formula
C41H70O13
SMILES
CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C/CCCCCC(C(C(C(C(C(C(/C=C/C(=O)O3)(C)O)O)C)O)O)O)(C)O)O)C)O
InChI
InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12+,20-17+
InChIKey
ZACXIZMUUXGJHL-QTBZMJKBSA-N
Compound name
(8E,22E)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.4816 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.48888 263.4
[M+Na]+ 793.47082 266.2
[M-H]- 769.47432 259.8
[M+NH4]+ 788.51542 263.0
[M+K]+ 809.44476 254.1
[M+H-H2O]+ 753.47886 245.5
[M+HCOO]- 815.47980 264.4
[M+CH3COO]- 829.49545 267.7
[M+Na-2H]- 791.45627 282.6
[M]+ 770.48105 266.3
[M]- 770.48215 266.3
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.