PubChemLite - 1h-diindeno[1,2-l:2',1'-f][1,5]diazacyclotridecine, 2,3,4,4a,5,5a,6,7,8,9,10,10a,11,11a,12,13,14,15,15a,15b,19a,19b-docosahydro-, (4ar,5as,10as,11ar,15as,15br,16e,18e,19ar,19bs)- (C25H40N2)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2[C@@H]([C@@H]\3[C@H](C2)NCCCN[C@@H]4[C@@H]([C@@H]5[C@@H](C4)CCCC5)/C=C/C=C3)CC1

InChI

InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24+,25+/m1/s1

InChIKey

ZKTFUNZCYRUILZ-INNFTFPASA-N

Compound name

(1R,2E,4E,6R,7S,12R,14S,20S,22R,27S)-15,19-diazapentacyclo[18.7.0.06,14.07,12.022,27]heptacosa-2,4-diene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.32643	189.9
[M+Na]+	391.30837	188.3
[M-H]-	367.31187	186.5
[M+NH4]+	386.35297	201.7
[M+K]+	407.28231	181.4
[M+H-H2O]+	351.31641	184.0
[M+HCOO]-	413.31735	190.6
[M+CH3COO]-	427.33300	192.8
[M+Na-2H]-	389.29382	182.3
[M]+	368.31860	170.6
[M]-	368.31970	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.32643

189.9

[M+Na]+

391.30837

188.3

[M-H]-

367.31187

186.5

[M+NH4]+

386.35297

201.7

[M+K]+

407.28231

181.4

[M+H-H2O]+

351.31641

184.0

[M+HCOO]-

413.31735

190.6

[M+CH3COO]-

427.33300

192.8

[M+Na-2H]-

389.29382

182.3

[M]+

368.31860

170.6

[M]-

368.31970

170.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-diindeno[1,2-l:2',1'-f][1,5]diazacyclotridecine, 2,3,4,4a,5,5a,6,7,8,9,10,10a,11,11a,12,13,14,15,15a,15b,19a,19b-docosahydro-, (4ar,5as,10as,11ar,15as,15br,16e,18e,19ar,19bs)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe