CID 9830329

Ds73sab4fb

Structural Information

Molecular Formula
C33H39NO10
SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)COC(=O)C6=CC=C(C=C6)CO[N+](=O)[O-])C)O)C
InChI
InChI=1S/C33H39NO10/c1-4-5-28-43-27-15-24-23-11-10-21-14-22(35)12-13-31(21,2)29(23)25(36)16-32(24,3)33(27,44-28)26(37)18-41-30(38)20-8-6-19(7-9-20)17-42-34(39)40/h6-9,12-14,23-25,27-29,36H,4-5,10-11,15-18H2,1-3H3/t23-,24-,25-,27+,28?,29+,31-,32-,33+/m0/s1
InChIKey
SYBXBIHWNMPDPT-PBCNJCODSA-N
Compound name
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

609.2574 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.26468 238.2
[M+Na]+ 632.24662 244.1
[M+NH4]+ 627.29122 245.8
[M+K]+ 648.22056 241.1
[M-H]- 608.25012 242.2
[M+Na-2H]- 630.23207 237.0
[M]+ 609.25685 240.1
[M]- 609.25795 240.1
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