PubChemLite - Hodgkinsine (C33H38N6)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]6(CCN([C@H]6N5)C)[C@@]78CCN([C@@H]7NC9=CC=CC=C89)C

InChI

InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/t28-,29+,30-,31-,32-,33+/m1/s1

InChIKey

DPVWJPVYOXKFRQ-BDMNMGLZSA-N

Compound name

(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

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]+	519.32308	212.8
[M+Na]+	541.30502	220.7
[M-H]-	517.30852	220.6
[M+NH4]+	536.34962	230.3
[M+K]+	557.27896	211.4
[M+H-H2O]+	501.31306	202.8
[M+HCOO]-	563.31400	216.6
[M+CH3COO]-	577.32965	218.3
[M+Na-2H]-	539.29047	198.1
[M]+	518.31525	209.1
[M]-	518.31635	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.32308

212.8

[M+Na]+

541.30502

220.7

[M-H]-

517.30852

220.6

[M+NH4]+

536.34962

230.3

[M+K]+

557.27896

211.4

[M+H-H2O]+

501.31306

202.8

[M+HCOO]-

563.31400

216.6

[M+CH3COO]-

577.32965

218.3

[M+Na-2H]-

539.29047

198.1

[M]+

518.31525

209.1

[M]-

518.31635

209.1

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

Hodgkinsine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe