CID 5327031

Rgc

Structural Information

Molecular Formula
C51H86O12
SMILES
CC[C@H]([C@@H](C)C(=O)CC[C@H](C)[C@@H]([C@H](C)[C@@H]1[C@H](/C=C/[C@@H](C[C@@H]([C@H](CC[C@H](C[C@@H]([C@H]([C@H]2CC(=CC(=O)O2)C[C@@H](C/C(=C/C=C/C(=O)O1)/C)OC)C)OC)OC)C)OC)OC)C)OC)OC
InChI
InChI=1S/C51H86O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-19,21,24,29,33-38,40-42,44-47,50-51H,16,20,22-23,25-28,30-31H2,1-15H3/b19-17+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,50-,51-/m0/s1
InChIKey
CXJZYPFMAUCFPK-UHEVRTMESA-N
Compound name
(3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.61194 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.61922 306.9
[M+Na]+ 913.60116 318.9
[M-H]- 889.60466 308.7
[M+NH4]+ 908.64576 288.6
[M+K]+ 929.57510 306.3
[M+H-H2O]+ 873.60920 304.6
[M+HCOO]- 935.61014 291.0
[M+CH3COO]- 949.62579 312.4
[M+Na-2H]- 911.58661 337.2
[M]+ 890.61139 332.8
[M]- 890.61249 332.8
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.