CID 6444544

Allogambogic acid

Structural Information

Molecular Formula
C38H44O8
SMILES
CC(=CCCC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)O)C)C
InChI
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-25-29(39)24(12-11-21(3)4)32-28(31(25)44-36)30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,38(26,27)45-32)17-13-22(5)34(42)43/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+
InChIKey
XTVYWYLMVSZOSU-LPYMAVHISA-N
Compound name
(E)-4-[6-hydroxy-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4,6,8,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

628.3036 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.31088 241.9
[M+Na]+ 651.29282 244.3
[M-H]- 627.29632 241.4
[M+NH4]+ 646.33742 253.1
[M+K]+ 667.26676 242.7
[M+H-H2O]+ 611.30086 232.7
[M+HCOO]- 673.30180 233.3
[M+CH3COO]- 687.31745 273.9
[M+Na-2H]- 649.27827 240.4
[M]+ 628.30305 249.3
[M]- 628.30415 249.3
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