PubChemLite - Mf 230 (C27H45N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NCCCCCCCCN4CCN(CC4)C)C)C

InChI

InChI=1S/C27H45N5O2/c1-27-13-16-30(3)25(27)31(4)24-12-11-22(21-23(24)27)34-26(33)28-14-9-7-5-6-8-10-15-32-19-17-29(2)18-20-32/h11-12,21,25H,5-10,13-20H2,1-4H3,(H,28,33)/t25-,27+/m1/s1

InChIKey

HQJQIXPHVJANRK-VPUSJEBWSA-N

Compound name

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-[8-(4-methylpiperazin-1-yl)octyl]carbamate

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]+	472.36461	222.4
[M+Na]+	494.34655	224.8
[M-H]-	470.35005	223.7
[M+NH4]+	489.39115	232.4
[M+K]+	510.32049	219.0
[M+H-H2O]+	454.35459	211.4
[M+HCOO]-	516.35553	231.3
[M+CH3COO]-	530.37118	241.1
[M+Na-2H]-	492.33200	216.0
[M]+	471.35678	222.7
[M]-	471.35788	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.36461

222.4

[M+Na]+

494.34655

224.8

[M-H]-

470.35005

223.7

[M+NH4]+

489.39115

232.4

[M+K]+

510.32049

219.0

[M+H-H2O]+

454.35459

211.4

[M+HCOO]-

516.35553

231.3

[M+CH3COO]-

530.37118

241.1

[M+Na-2H]-

492.33200

216.0

[M]+

471.35678

222.7

[M]-

471.35788

222.7

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

Mf 230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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