PubChemLite - 5b-hydroxy-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 (C27H31NO4)

Structural Information

Molecular Formula

SMILES

CC1(C2C(=O)C=C3C4(CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC=C67)O)C

InChI

InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3

InChIKey

BPTIXFRJAOKMRK-UHFFFAOYSA-N

Compound name

19-hydroxy-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]+	434.23258	199.8
[M+Na]+	456.21452	209.5
[M+NH4]+	451.25912	215.3
[M+K]+	472.18846	199.5
[M-H]-	432.21802	203.6
[M+Na-2H]-	454.19997	201.3
[M]+	433.22475	203.1
[M]-	433.22585	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.23258

199.8

[M+Na]+

456.21452

209.5

[M+NH4]+

451.25912

215.3

[M+K]+

472.18846

199.5

[M-H]-

432.21802

203.6

[M+Na-2H]-

454.19997

201.3

[M]+

433.22475

203.1

[M]-

433.22585

203.1

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

5b-hydroxy-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