CID 163285733

Thailandamide a

Structural Information

Molecular Formula
C43H59NO8
SMILES
C[C@H](C/C=C/C[C@H](CC1=CC=C(C=C1)O)O)C(=O)N[C@H](C)/C=C/C(=C/C=C/C(=O)C[C@H](/C=C/C=C(\C)/C=C/C=C/C(C)[C@H]([C@@H](C)C(=O)O)OC)O)/C
InChI
InChI=1S/C43H59NO8/c1-30(14-8-9-17-32(3)41(52-7)35(6)43(50)51)15-12-20-39(47)29-40(48)21-13-16-31(2)22-23-34(5)44-42(49)33(4)18-10-11-19-38(46)28-36-24-26-37(45)27-25-36/h8-17,20-27,32-35,38-39,41,45-47H,18-19,28-29H2,1-7H3,(H,44,49)(H,50,51)/b11-10+,14-8+,17-9+,20-12+,21-13+,23-22+,30-15+,31-16+/t32?,33-,34-,35-,38-,39+,41-/m1/s1
InChIKey
MIJDQKBGDQKQSM-UUSKVQQNSA-N
Compound name
(2R,3R,5E,7E,9E,11E,13R,16E,18E,20E,22R)-13-hydroxy-22-[[(E,2R,7R)-7-hydroxy-8-(4-hydroxyphenyl)-2-methyloct-4-enoyl]amino]-3-methoxy-2,4,9,19-tetramethyl-15-oxotricosa-5,7,9,11,16,18,20-heptaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

717.4241 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.43138 245.4
[M+Na]+ 740.41332 257.1
[M-H]- 716.41682 253.0
[M+NH4]+ 735.45792 259.2
[M+K]+ 756.38726 258.0
[M+H-H2O]+ 700.42136 248.0
[M+HCOO]- 762.42230 229.8
[M+CH3COO]- 776.43795 279.9
[M+Na-2H]- 738.39877 235.8
[M]+ 717.42355 240.7
[M]- 717.42465 240.7
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.