CID 134815457

Stachybotrysam b

Structural Information

Molecular Formula
C25H35NO7S
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C2C(=C1OS(=O)(=O)O)CN(C2=O)CCO)O)/C)/C)C
InChI
InChI=1S/C25H35NO7S/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-20-23(28)15-21-22(24(20)33-34(30,31)32)16-26(13-14-27)25(21)29/h7,9,11,15,27-28H,5-6,8,10,12-14,16H2,1-4H3,(H,30,31,32)/b18-9+,19-11+
InChIKey
MIMQIEWHSVAWAR-ZYCAGONGSA-N
Compound name
[6-hydroxy-2-(2-hydroxyethyl)-1-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-isoindol-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.2134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.22068 218.7
[M+Na]+ 516.20262 221.8
[M-H]- 492.20612 216.5
[M+NH4]+ 511.24722 225.9
[M+K]+ 532.17656 216.2
[M+H-H2O]+ 476.21066 213.1
[M+HCOO]- 538.21160 223.7
[M+CH3COO]- 552.22725 233.3
[M+Na-2H]- 514.18807 211.5
[M]+ 493.21285 224.9
[M]- 493.21395 224.9
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.