CID 49767730

14-acetylbrowniine

Structural Information

Molecular Formula
C27H43NO8
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@](C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC
InChI
InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15?,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27+/m1/s1
InChIKey
BQMFTYVYHRJVMQ-BXQVYPRDSA-N
Compound name
[(1S,2R,3R,4S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.29886 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.30614 215.6
[M+Na]+ 532.28808 219.0
[M-H]- 508.29158 213.4
[M+NH4]+ 527.33268 235.7
[M+K]+ 548.26202 215.5
[M+H-H2O]+ 492.29612 209.6
[M+HCOO]- 554.29706 213.5
[M+CH3COO]- 568.31271 245.8
[M+Na-2H]- 530.27353 214.9
[M]+ 509.29831 220.6
[M]- 509.29941 220.6
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

No patent data available for this compound.