CID 91820402

(1s,2r,5s,7s,12s,15s)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol

Structural Information

Molecular Formula
C37H51NO5
SMILES
CC(=CCC1=C(C2=C(C=C1)NC3=C2C[C@H]4[C@]3([C@]5(CC[C@H]6C7([C@@]5(CC4)O)C(O7)C([C@H](O6)C(C)(C)O)O)C)C)CC=C(C)C)C
InChI
InChI=1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29?,31-,32?,34+,35+,36-,37?/m0/s1
InChIKey
HLCKUKPXCBHDAV-UYJLGJPISA-N
Compound name
(1S,2R,5S,7S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

589.3767 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.38398 238.0
[M+Na]+ 612.36592 244.2
[M-H]- 588.36942 239.9
[M+NH4]+ 607.41052 246.8
[M+K]+ 628.33986 239.5
[M+H-H2O]+ 572.37396 234.3
[M+HCOO]- 634.37490 229.8
[M+CH3COO]- 648.39055 240.8
[M+Na-2H]- 610.35137 235.0
[M]+ 589.37615 241.8
[M]- 589.37725 241.8
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.