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]+ 590.383976 238.0
[M+Na]+ 612.365918 244.2
[M-H]- 588.369424 239.9
[M+NH4]+ 607.410523 246.8
[M+K]+ 628.339858 239.5
[M+H-H2O]+ 572.373960 234.3
[M+HCOO]- 634.374901 229.8
[M+CH3COO]- 648.390551 240.8
[M+Na-2H]- 610.351366 235.0
[M]+ 589.37615142 241.8
[M]- 589.37724858 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.