CID 134815479

Stachybotrysam c

Structural Information

Molecular Formula
C27H37NO8S
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C2C(=C1OS(=O)(=O)O)CN(C2=O)CCCC(=O)O)O)/C)/C)C
InChI
InChI=1S/C27H37NO8S/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-21-24(29)16-22-23(26(21)36-37(33,34)35)17-28(27(22)32)15-7-12-25(30)31/h8,10,13,16,29H,5-7,9,11-12,14-15,17H2,1-4H3,(H,30,31)(H,33,34,35)/b19-10+,20-13+
InChIKey
CHIUEQSIQLRZKI-OPBVARBZSA-N
Compound name
4-[5-hydroxy-3-oxo-7-sulfooxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.224 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.23128 227.2
[M+Na]+ 558.21322 228.9
[M-H]- 534.21672 224.5
[M+NH4]+ 553.25782 232.2
[M+K]+ 574.18716 223.8
[M+H-H2O]+ 518.22126 221.5
[M+HCOO]- 580.22220 230.9
[M+CH3COO]- 594.23785 241.5
[M+Na-2H]- 556.19867 218.8
[M]+ 535.22345 234.2
[M]- 535.22455 234.2
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.