CID 447884

Stigmatellin a

Structural Information

Molecular Formula
C30H42O7
SMILES
C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC
InChI
InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1
InChIKey
UZHDGDDPOPDJGM-CVOZLMQJSA-N
Compound name
2-[(3S,4S,5S,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

108
References

520
Patents

514.293 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.30028 228.7
[M+Na]+ 537.28222 232.4
[M-H]- 513.28572 231.3
[M+NH4]+ 532.32682 234.5
[M+K]+ 553.25616 230.7
[M+H-H2O]+ 497.29026 220.5
[M+HCOO]- 559.29120 240.4
[M+CH3COO]- 573.30685 250.5
[M+Na-2H]- 535.26767 220.3
[M]+ 514.29245 239.8
[M]- 514.29355 239.8
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

No patent data available for this compound.