CID 139586656

3',4'-epoxymonoanhydrobacterioruberin

Structural Information

Molecular Formula
C50H74O4
SMILES
CC(=CCC(C1C(O1)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C)/C)/C)C(C)(C)O)C
InChI
InChI=1S/C50H74O4/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1
InChIKey
HKXMBXXNJAICIG-TVOYLSQCSA-N
Compound name
(3S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-24-[3-(2-hydroxy-2,6-dimethylhept-5-en-3-yl)oxiran-2-yl]-3,7,11,16,20-pentamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-2,6-dimethylheptane-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.5587 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.56598 250.2
[M+Na]+ 761.54792 262.6
[M-H]- 737.55142 255.8
[M+NH4]+ 756.59252 265.1
[M+K]+ 777.52186 270.6
[M+H-H2O]+ 721.55596 249.0
[M+HCOO]- 783.55690 249.0
[M+CH3COO]- 797.57255 282.8
[M+Na-2H]- 759.53337 242.2
[M]+ 738.55815 258.7
[M]- 738.55925 258.7
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.