CID 100990555

Chebi:232464

Structural Information

Molecular Formula
C32H32N4O3
SMILES
CC1(/C=C\N2/C(=C\C3=C1NC4=CC=CC=C43)/C(=O)N5[C@H](C2=O)C[C@]6([C@@H]5N(C7=CC=CC=C76)C(C)(C)C=C)O)C
InChI
InChI=1S/C32H32N4O3/c1-6-31(4,5)36-23-14-10-8-12-21(23)32(39)18-25-27(37)34-16-15-30(2,3)26-20(19-11-7-9-13-22(19)33-26)17-24(34)28(38)35(25)29(32)36/h6-17,25,29,33,39H,1,18H2,2-5H3/b16-15-,24-17-/t25-,29-,32-/m0/s1
InChIKey
XOYCJCSLHCTYSV-HLMMGTIUSA-N
Compound name
(1Z,4R,12S,14S,17Z)-12-hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.24744 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.25472 235.7
[M+Na]+ 543.23666 241.3
[M-H]- 519.24016 236.8
[M+NH4]+ 538.28126 241.5
[M+K]+ 559.21060 237.0
[M+H-H2O]+ 503.24470 229.2
[M+HCOO]- 565.24564 236.0
[M+CH3COO]- 579.26129 234.9
[M+Na-2H]- 541.22211 227.3
[M]+ 520.24689 235.2
[M]- 520.24799 235.2
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.