PubChemLite - 65241-01-2 (C27H36N4O5S)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31

InChI

InChI=1S/C27H36N4O5S/c1-3-5-15-28-25(32)35-19-17-30(18-20-36-26(33)29-16-6-4-2)27(34)31-21-11-7-9-13-23(21)37-24-14-10-8-12-22(24)31/h7-14H,3-6,15-20H2,1-2H3,(H,28,32)(H,29,33)

InChIKey

VCDBWVRRINRUOV-UHFFFAOYSA-N

Compound name

2-[2-(butylcarbamoyloxy)ethyl-(phenothiazine-10-carbonyl)amino]ethyl N-butylcarbamate

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]+	529.24794	224.3
[M+Na]+	551.22988	223.5
[M-H]-	527.23338	226.4
[M+NH4]+	546.27448	230.0
[M+K]+	567.20382	220.7
[M+H-H2O]+	511.23792	213.8
[M+HCOO]-	573.23886	236.3
[M+CH3COO]-	587.25451	253.8
[M+Na-2H]-	549.21533	225.1
[M]+	528.24011	231.7
[M]-	528.24121	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.24794

224.3

[M+Na]+

551.22988

223.5

[M-H]-

527.23338

226.4

[M+NH4]+

546.27448

230.0

[M+K]+

567.20382

220.7

[M+H-H2O]+

511.23792

213.8

[M+HCOO]-

573.23886

236.3

[M+CH3COO]-

587.25451

253.8

[M+Na-2H]-

549.21533

225.1

[M]+

528.24011

231.7

[M]-

528.24121

231.7

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

65241-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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