CID 11988338

3-o-vanillylceanothic acid

Structural Information

Molecular Formula
C38H52O8
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C6=CC(=C(C=C6)O)OC)C(=O)O)C)C)C(=O)O
InChI
InChI=1S/C38H52O8/c1-20(2)22-13-16-38(33(43)44)18-17-35(5)23(28(22)38)10-12-27-36(35,6)15-14-26-34(3,4)30(29(31(40)41)37(26,27)7)46-32(42)21-9-11-24(39)25(19-21)45-8/h9,11,19,22-23,26-30,39H,1,10,12-18H2,2-8H3,(H,40,41)(H,43,44)/t22-,23?,26-,27?,28?,29+,30-,35+,36+,37-,38-/m0/s1
InChIKey
MQPOOTZZZKJBBJ-UBYDZWTCSA-N
Compound name
(1R,2R,5S,8R,14R,15R,16S,18R)-16-(4-hydroxy-3-methoxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

636.3662 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.37348 247.4
[M+Na]+ 659.35542 249.9
[M-H]- 635.35892 249.7
[M+NH4]+ 654.40002 262.8
[M+K]+ 675.32936 245.8
[M+H-H2O]+ 619.36346 243.8
[M+HCOO]- 681.36440 242.8
[M+CH3COO]- 695.38005 266.3
[M+Na-2H]- 657.34087 239.7
[M]+ 636.36565 245.5
[M]- 636.36675 245.5
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