PubChemLite - Naphtho[2,1-a]phenazine-1-carboxylic acid, 1,2,3,4,4a,8,9,10,11,13,14,14a-dodecahydro-1,4a-dimethyl-, methyl ester, (1r,4as)- (C24H30N2O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@@](C1CCC3=C2C=CC4=C3N=C5CCCCC5=N4)(C)C(=O)OC

InChI

InChI=1S/C24H30N2O2/c1-23-13-6-14-24(2,22(27)28-3)20(23)12-9-15-16(23)10-11-19-21(15)26-18-8-5-4-7-17(18)25-19/h10-11,20H,4-9,12-14H2,1-3H3/t20?,23-,24-/m1/s1

InChIKey

XLWQFEOOOVSTOV-BPAKYRGESA-N

Compound name

methyl (15S,19R)-15,19-dimethyl-3,10-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,9,12-pentaene-19-carboxylate

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]+	379.23802	195.4
[M+Na]+	401.21996	200.6
[M-H]-	377.22346	197.3
[M+NH4]+	396.26456	211.5
[M+K]+	417.19390	194.4
[M+H-H2O]+	361.22800	182.6
[M+HCOO]-	423.22894	201.1
[M+CH3COO]-	437.24459	201.9
[M+Na-2H]-	399.20541	198.5
[M]+	378.23019	190.4
[M]-	378.23129	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.23802

195.4

[M+Na]+

401.21996

200.6

[M-H]-

377.22346

197.3

[M+NH4]+

396.26456

211.5

[M+K]+

417.19390

194.4

[M+H-H2O]+

361.22800

182.6

[M+HCOO]-

423.22894

201.1

[M+CH3COO]-

437.24459

201.9

[M+Na-2H]-

399.20541

198.5

[M]+

378.23019

190.4

[M]-

378.23129

190.4

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

Naphtho[2,1-a]phenazine-1-carboxylic acid, 1,2,3,4,4a,8,9,10,11,13,14,14a-dodecahydro-1,4a-dimethyl-, methyl ester, (1r,4as)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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