CID 86572835

(7s,8e,11s,13s,16s)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.03,7.011,13]tricosa-1(22),3,8,19(23),20-pentaen-18-one

Structural Information

Molecular Formula
C27H36O5
SMILES
CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]4([C@@H](O4)C/C=C(/[C@@H]2CC1)\C)C)C(C)(C)O)O
InChI
InChI=1S/C27H36O5/c1-16-7-11-24-27(5,32-24)13-12-23(26(3,4)30)31-25(29)18-8-10-22(28)19(14-18)15-21-17(2)6-9-20(16)21/h7-8,10,14,20,23-24,28,30H,6,9,11-13,15H2,1-5H3/b16-7+/t20-,23-,24-,27-/m0/s1
InChIKey
XHVNCHKVWKNRKD-SOHQGSTGSA-N
Compound name
(7S,8E,11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.03,7.011,13]tricosa-1(22),3,8,19(23),20-pentaen-18-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.2563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26358 199.0
[M+Na]+ 463.24552 207.3
[M-H]- 439.24902 202.4
[M+NH4]+ 458.29012 205.3
[M+K]+ 479.21946 206.1
[M+H-H2O]+ 423.25356 199.9
[M+HCOO]- 485.25450 205.0
[M+CH3COO]- 499.27015 225.4
[M+Na-2H]- 461.23097 200.2
[M]+ 440.25575 201.7
[M]- 440.25685 201.7
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.