CID 134814827

Stachybotrysam d

Structural Information

Molecular Formula
C29H41NO11S
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C2C(=C1OS(=O)(=O)O)CN(C2=O)C[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)O)O)O)O)O)/C)/C)C
InChI
InChI=1S/C29H41NO11S/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-22(31)13-20-21(27(19)41-42(37,38)39)14-30(28(20)35)15-23-24(32)25(33)26(34)29(36)40-23/h7,9,11,13,23-26,29,31-34,36H,5-6,8,10,12,14-15H2,1-4H3,(H,37,38,39)/b17-9+,18-11+/t23-,24-,25+,26-,29+/m0/s1
InChIKey
GEJJXTJIKWZBCX-MHPAGFFWSA-N
Compound name
[6-hydroxy-1-oxo-2-[[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]-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

611.24005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.24733 239.1
[M+Na]+ 634.22927 238.5
[M-H]- 610.23277 236.3
[M+NH4]+ 629.27387 237.6
[M+K]+ 650.20321 235.9
[M+H-H2O]+ 594.23731 234.1
[M+HCOO]- 656.23825 235.2
[M+CH3COO]- 670.25390 253.8
[M+Na-2H]- 632.21472 230.2
[M]+ 611.23950 242.9
[M]- 611.24060 242.9
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.