CID 6475593

Lawsonic acid

Structural Information

Molecular Formula
C40H56O6
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C(=O)O
InChI
InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27?,30?,31?,32-,34?,37-,38+,39+,40-/m0/s1
InChIKey
UXUVZTGGSMRNDQ-RRLFJFQUSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR)-9-[(E)-3-(4-hydroxy-3-methoxyphenyl)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

2
References

0
Patents

632.4077 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.41498 252.1
[M+Na]+ 655.39692 253.6
[M-H]- 631.40042 254.3
[M+NH4]+ 650.44152 266.4
[M+K]+ 671.37086 247.7
[M+H-H2O]+ 615.40496 243.4
[M+HCOO]- 677.40590 246.7
[M+CH3COO]- 691.42155 267.0
[M+Na-2H]- 653.38237 244.4
[M]+ 632.40715 246.7
[M]- 632.40825 246.7
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.