CID 15958446

2-o-e-p-coumaroylalphitolic

Structural Information

Molecular Formula
C39H54O6
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C(=O)O
InChI
InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40,42H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27?,28+,29-,30?,32?,33-,36-,37+,38+,39-/m0/s1
InChIKey
LCHMSLHVXVQJDG-QVNOVSRPSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9R,10R,11aR)-9-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.392 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.39928 249.4
[M+Na]+ 641.38122 251.1
[M-H]- 617.38472 250.6
[M+NH4]+ 636.42582 263.7
[M+K]+ 657.35516 244.8
[M+H-H2O]+ 601.38926 241.4
[M+HCOO]- 663.39020 242.9
[M+CH3COO]- 677.40585 262.7
[M+Na-2H]- 639.36667 242.0
[M]+ 618.39145 242.4
[M]- 618.39255 242.4
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.