CID 168434688

2293085-36-4

Structural Information

Molecular Formula
C29H35N3O7
SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C=CC(=C4)[N+](=O)[O-])CCC(=O)N5CCOCCOCCOCC5)C
InChI
InChI=1S/C29H35N3O7/c1-28(2)24-5-3-4-6-25(24)31(29(28)11-9-22-21-23(32(34)35)7-8-26(22)39-29)12-10-27(33)30-13-15-36-17-19-38-20-18-37-16-14-30/h3-9,11,21H,10,12-20H2,1-2H3
InChIKey
BBMXROBYUSHFOA-UHFFFAOYSA-N
Compound name
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.2475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.25478 223.6
[M+Na]+ 560.23672 224.3
[M-H]- 536.24022 229.8
[M+NH4]+ 555.28132 223.4
[M+K]+ 576.21066 222.3
[M+H-H2O]+ 520.24476 220.1
[M+HCOO]- 582.24570 228.1
[M+CH3COO]- 596.26135 235.2
[M+Na-2H]- 558.22217 225.6
[M]+ 537.24695 218.0
[M]- 537.24805 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.