CID 134815456

Stachybotrysam a

Structural Information

Molecular Formula
C25H35NO4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C2C(=C1O)CN(C2=O)CCO)O)/C)/C)C
InChI
InChI=1S/C25H35NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-20-23(28)15-21-22(24(20)29)16-26(13-14-27)25(21)30/h7,9,11,15,27-29H,5-6,8,10,12-14,16H2,1-4H3/b18-9+,19-11+
InChIKey
CRAGBAMCEXGVSP-ZYCAGONGSA-N
Compound name
4,6-dihydroxy-2-(2-hydroxyethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.25662 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.26390 207.1
[M+Na]+ 436.24584 211.1
[M-H]- 412.24934 205.2
[M+NH4]+ 431.29044 217.7
[M+K]+ 452.21978 204.2
[M+H-H2O]+ 396.25388 200.7
[M+HCOO]- 458.25482 218.0
[M+CH3COO]- 472.27047 224.2
[M+Na-2H]- 434.23129 198.7
[M]+ 413.25607 208.5
[M]- 413.25717 208.5
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.