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]+ 454.25881 203.5
[M+Na]+ 476.24075 213.2
[M-H]- 452.24425 207.2
[M+NH4]+ 471.28535 217.6
[M+K]+ 492.21469 209.4
[M+H-H2O]+ 436.24879 198.8
[M+HCOO]- 498.24973 200.7
[M+CH3COO]- 512.26538 210.0
[M+Na-2H]- 474.22620 207.3
[M]+ 453.25098 206.6
[M]- 453.25208 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.