CID 131751948

3-o-p-trans-coumaroylalphitolic acid

Structural Information

Molecular Formula
C39H54O6
SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)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(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+
InChIKey
AQHKWALTXQHZKK-XNTDXEJSSA-N
Compound name
10-hydroxy-9-[(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
2
Annotation Hits

0
References

1
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 245.8
[M+Na]+ 641.38122 249.8
[M+NH4]+ 636.42582 256.9
[M+K]+ 657.35516 237.4
[M-H]- 617.38472 246.4
[M+Na-2H]- 639.36667 246.6
[M]+ 618.39145 246.8
[M]- 618.39255 246.8
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

patents stripe