PubChemLite - Octotiamina (C23H36N4O5S3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCCC(CCCCC(=O)OC)SC(=O)C)/C

InChI

InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16-

InChIKey

VJTXQHYNRDGLON-PGMHBOJBSA-N

Compound name

methyl 6-acetylsulfanyl-8-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate

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]+	545.19203	220.8
[M+Na]+	567.17397	219.0
[M-H]-	543.17747	217.0
[M+NH4]+	562.21857	222.0
[M+K]+	583.14791	211.8
[M+H-H2O]+	527.18201	211.2
[M+HCOO]-	589.18295	218.0
[M+CH3COO]-	603.19860	250.2
[M+Na-2H]-	565.15942	214.0
[M]+	544.18420	226.5
[M]-	544.18530	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.19203

220.8

[M+Na]+

567.17397

219.0

[M-H]-

543.17747

217.0

[M+NH4]+

562.21857

222.0

[M+K]+

583.14791

211.8

[M+H-H2O]+

527.18201

211.2

[M+HCOO]-

589.18295

218.0

[M+CH3COO]-

603.19860

250.2

[M+Na-2H]-

565.15942

214.0

[M]+

544.18420

226.5

[M]-

544.18530

226.5

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

Octotiamina

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe