CID 167920

Glyceryl triabietate

Structural Information

Molecular Formula
C63H92O6
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OCC(COC(=O)[C@@]4(CCC[C@]5([C@H]4CC=C6[C@@H]5CCC(=C6)C(C)C)C)C)OC(=O)[C@@]7(CCC[C@]8([C@H]7CC=C9[C@@H]8CCC(=C9)C(C)C)C)C)C
InChI
InChI=1S/C63H92O6/c1-39(2)42-16-22-49-45(34-42)19-25-52-58(49,7)28-13-31-61(52,10)55(64)67-37-48(69-57(66)63(12)33-15-30-60(9)51-24-18-44(41(5)6)36-47(51)21-27-54(60)63)38-68-56(65)62(11)32-14-29-59(8)50-23-17-43(40(3)4)35-46(50)20-26-53(59)62/h19-21,34-36,39-41,48-54H,13-18,22-33,37-38H2,1-12H3/t49-,50-,51-,52+,53+,54+,58+,59+,60+,61+,62+,63+/m0/s1
InChIKey
YDRDTDKISFMAQR-SBGDMIGBSA-N
Compound name
2,3-bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]oxy]propyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

43
Patents

944.6894 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.69668 311.5
[M+Na]+ 967.67862 313.8
[M+NH4]+ 962.72322 322.5
[M+K]+ 983.65256 297.0
[M-H]- 943.68212 315.7
[M+Na-2H]- 965.66407 311.1
[M]+ 944.68885 313.6
[M]- 944.68995 313.6
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

patents stripe