CID 3061836

Hetisan-1,2,9,15-tetrol, 2-benzoate, (1-beta,2-alpha,15-beta)-

Structural Information

Molecular Formula
C27H31NO5
SMILES
C[C@@]12C[C@@H]([C@H](C34[C@@H]1[C@H]5CC67[C@]3(C[C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O)O)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C27H31NO5/c1-13-15-8-16-20-27-19-17(10-25(16,21(13)29)26(27,32)9-15)28(20)12-24(19,2)11-18(22(27)30)33-23(31)14-6-4-3-5-7-14/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16+,17+,18-,19+,20?,21+,22+,24-,25?,26-,27?/m0/s1
InChIKey
BYXPUNYKMOQXSI-CSRWUROZSA-N
Compound name
[(2S,3S,5R,9S,11S,13R,16R,17R,18S)-2,13,18-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

449.2202 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.22748 181.7
[M+Na]+ 472.20942 182.4
[M-H]- 448.21292 178.5
[M+NH4]+ 467.25402 205.7
[M+K]+ 488.18336 174.4
[M+H-H2O]+ 432.21746 170.0
[M+HCOO]- 494.21840 173.8
[M+CH3COO]- 508.23405 185.2
[M+Na-2H]- 470.19487 182.1
[M]+ 449.21965 182.8
[M]- 449.22075 182.8
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

patents stripe