PubChemLite - 2,5-etheno-7,10-methano-6h-fluoreno[9,1-bc]-1,8-oxaazacyclotetradecine-9,11(10h,12h)-dione, 12-ethenyl-7,8,11a,14a,14b,15,16,17,18,18a,18b,18c-dodecahydro-7-hydroxy-16-methyl- (C28H33NO4)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C1)C3C=CC(C4C3C2OC5=CC=C(CC6(CC(C4=O)C(=O)N6)O)C=C5)C=C

InChI

InChI=1S/C28H33NO4/c1-3-17-7-11-19-21-12-15(2)4-10-20(21)26-24(19)23(17)25(30)22-14-28(32,29-27(22)31)13-16-5-8-18(33-26)9-6-16/h3,5-9,11,15,17,19-24,26,32H,1,4,10,12-14H2,2H3,(H,29,31)

InChIKey

VGNDUPFGVMMKPS-UHFFFAOYSA-N

Compound name

13-ethenyl-19-hydroxy-7-methyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione

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]+	448.24825	200.0
[M+Na]+	470.23019	198.6
[M-H]-	446.23369	187.9
[M+NH4]+	465.27479	212.7
[M+K]+	486.20413	194.8
[M+H-H2O]+	430.23823	198.0
[M+HCOO]-	492.23917	192.2
[M+CH3COO]-	506.25482	200.4
[M+Na-2H]-	468.21564	197.2
[M]+	447.24042	194.8
[M]-	447.24152	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.24825

200.0

[M+Na]+

470.23019

198.6

[M-H]-

446.23369

187.9

[M+NH4]+

465.27479

212.7

[M+K]+

486.20413

194.8

[M+H-H2O]+

430.23823

198.0

[M+HCOO]-

492.23917

192.2

[M+CH3COO]-

506.25482

200.4

[M+Na-2H]-

468.21564

197.2

[M]+

447.24042

194.8

[M]-

447.24152

194.8

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

2,5-etheno-7,10-methano-6h-fluoreno[9,1-bc]-1,8-oxaazacyclotetradecine-9,11(10h,12h)-dione, 12-ethenyl-7,8,11a,14a,14b,15,16,17,18,18a,18b,18c-dodecahydro-7-hydroxy-16-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe