CID 452855

Trachelogenin

Structural Information

Molecular Formula
C21H24O7
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC
InChI
InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1
InChIKey
YFVZKLQNMNKWSB-BTYIYWSLSA-N
Compound name
(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

138
Patents

388.1522 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.159476 187.9
[M+Na]+ 411.141418 195.5
[M-H]- 387.144924 196.6
[M+NH4]+ 406.186023 200.7
[M+K]+ 427.115358 193.9
[M+H-H2O]+ 371.149460 180.8
[M+HCOO]- 433.150401 206.7
[M+CH3COO]- 447.166051 215.7
[M+Na-2H]- 409.126866 188.1
[M]+ 388.15165142 194.0
[M]- 388.15274858 194.0
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