CID 91819900

(1s,2r,5s,7s,12s,15s)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol

Structural Information

Molecular Formula
C27H35NO5
SMILES
C[C@]12CC[C@H]3C4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O)C(O4)C([C@H](O3)C(C)(C)O)O
InChI
InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19?,21-,22?,24+,25+,26-,27?/m0/s1
InChIKey
AKOANWZRKXOJTC-ZXERXDGWSA-N
Compound name
(1S,2R,5S,7S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

453.25153 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.258806 203.5
[M+Na]+ 476.240748 213.2
[M-H]- 452.244254 207.2
[M+NH4]+ 471.285353 217.6
[M+K]+ 492.214688 209.4
[M+H-H2O]+ 436.248790 198.8
[M+HCOO]- 498.249731 200.7
[M+CH3COO]- 512.265381 210.0
[M+Na-2H]- 474.226196 207.3
[M]+ 453.25098142 206.6
[M]- 453.25207858 206.6
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.