CID 5702546

Resiniferatoxin

Structural Information

Molecular Formula
C37H40O9
SMILES
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C
InChI
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
InChIKey
DSDNAKHZNJAGHN-MXTYGGKSSA-N
Compound name
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

671
References

6435
Patents

628.2672 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.27448 245.7
[M+Na]+ 651.25642 250.8
[M-H]- 627.25992 256.2
[M+NH4]+ 646.30102 256.2
[M+K]+ 667.23036 250.9
[M+H-H2O]+ 611.26446 239.0
[M+HCOO]- 673.26540 247.7
[M+CH3COO]- 687.28105 250.4
[M+Na-2H]- 649.24187 243.5
[M]+ 628.26665 250.4
[M]- 628.26775 250.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe