CID 134815480

Stachybotrysam e

Structural Information

Molecular Formula
C27H37NO6
SMILES
C[C@H]1CC[C@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC(=O)O)O)(CC[C@H](C2(C)C)O)C
InChI
InChI=1S/C27H37NO6/c1-15-7-8-20-25(2,3)21(30)9-10-26(20,4)27(15)13-17-19(29)12-16-18(23(17)34-27)14-28(24(16)33)11-5-6-22(31)32/h12,15,20-21,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/t15-,20+,21+,26-,27+/m0/s1
InChIKey
CNBULOAGFXSZJG-UBLFTRHMSA-N
Compound name
4-[(3R,4aR,7S,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.2621 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.26938 213.7
[M+Na]+ 494.25132 220.4
[M-H]- 470.25482 216.6
[M+NH4]+ 489.29592 230.3
[M+K]+ 510.22526 215.3
[M+H-H2O]+ 454.25936 209.0
[M+HCOO]- 516.26030 216.9
[M+CH3COO]- 530.27595 234.2
[M+Na-2H]- 492.23677 209.9
[M]+ 471.26155 212.9
[M]- 471.26265 212.9
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.