PubChemLite - 2,2,13b,13c-tetramethyl-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-4h-3,15a-epoxy[1]benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one (C27H31NO3)

Structural Information

Molecular Formula

SMILES

CC1(C2C(=O)C=C3C4CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC=C67)C

InChI

InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3

InChIKey

HSFKQYJRJBEWKH-UHFFFAOYSA-N

Compound name

4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

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]+	418.23768	199.5
[M+Na]+	440.21962	210.3
[M+NH4]+	435.26422	214.7
[M+K]+	456.19356	200.9
[M-H]-	416.22312	204.3
[M+Na-2H]-	438.20507	200.4
[M]+	417.22985	203.2
[M]-	417.23095	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.23768

199.5

[M+Na]+

440.21962

210.3

[M+NH4]+

435.26422

214.7

[M+K]+

456.19356

200.9

[M-H]-

416.22312

204.3

[M+Na-2H]-

438.20507

200.4

[M]+

417.22985

203.2

[M]-

417.23095

203.2

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

2,2,13b,13c-tetramethyl-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-4h-3,15a-epoxy[1]benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe