PubChemLite - 10h-16,11-[2]octenoazacycloundecino[2,3-i]isoquinolin-16(12h)-ol, 1,2,3,4,5,8,9,13,13a,16a-decahydro-14-(9h-pyrido[3,4-b]indol-1-yl)-, (6z,9ar,13ar,16s,16ar,18z)- (C36H46N4O)

Structural Information

Molecular Formula

SMILES

C1CCNC2[C@@]3(CC/C=C\C1)CN4CCCC/C=C\CC[C@@]2(C=C([C@@H]3CC4)C5=NC=CC6=C5NC7=CC=CC=C67)O

InChI

InChI=1S/C36H46N4O/c41-36-20-12-6-2-4-8-14-23-40-24-18-30(35(26-40)19-11-5-1-3-7-13-21-38-34(35)36)29(25-36)32-33-28(17-22-37-32)27-15-9-10-16-31(27)39-33/h1-2,5-6,9-10,15-17,22,25,30,34,38-39,41H,3-4,7-8,11-14,18-21,23-24,26H2/b5-1-,6-2-/t30-,34?,35-,36-/m0/s1

InChIKey

FDTXAASVSUUWOT-VMODWSKUSA-N

Compound name

(1R,2R,5Z,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

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]+	551.37448	225.1
[M+Na]+	573.35642	223.8
[M-H]-	549.35992	218.3
[M+NH4]+	568.40102	225.6
[M+K]+	589.33036	216.1
[M+H-H2O]+	533.36446	214.0
[M+HCOO]-	595.36540	219.0
[M+CH3COO]-	609.38105	222.9
[M+Na-2H]-	571.34187	221.1
[M]+	550.36665	206.5
[M]-	550.36775	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.37448

225.1

[M+Na]+

573.35642

223.8

[M-H]-

549.35992

218.3

[M+NH4]+

568.40102

225.6

[M+K]+

589.33036

216.1

[M+H-H2O]+

533.36446

214.0

[M+HCOO]-

595.36540

219.0

[M+CH3COO]-

609.38105

222.9

[M+Na-2H]-

571.34187

221.1

[M]+

550.36665

206.5

[M]-

550.36775

206.5

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

10h-16,11-[2]octenoazacycloundecino[2,3-i]isoquinolin-16(12h)-ol, 1,2,3,4,5,8,9,13,13a,16a-decahydro-14-(9h-pyrido[3,4-b]indol-1-yl)-, (6z,9ar,13ar,16s,16ar,18z)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe