PubChemLite - Kalkitoxin (C21H38N2OS)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)C(=O)N(C)CC[C@@H](C)C[C@H](C)[C@H](C)CC1=N[C@@H](CS1)C=C

InChI

InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1

InChIKey

PHYRFZDJEDWWKT-UJWQCDCRSA-N

Compound name

(2R)-N-[(3S,5S,6R)-7-[(4R)-4-ethenyl-4,5-dihydro-1,3-thiazol-2-yl]-3,5,6-trimethylheptyl]-N,2-dimethylbutanamide

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]+	367.27776	198.0
[M+Na]+	389.25970	198.8
[M-H]-	365.26320	199.9
[M+NH4]+	384.30430	211.6
[M+K]+	405.23364	196.7
[M+H-H2O]+	349.26774	190.0
[M+HCOO]-	411.26868	208.2
[M+CH3COO]-	425.28433	227.0
[M+Na-2H]-	387.24515	187.5
[M]+	366.26993	202.2
[M]-	366.27103	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.27776

198.0

[M+Na]+

389.25970

198.8

[M-H]-

365.26320

199.9

[M+NH4]+

384.30430

211.6

[M+K]+

405.23364

196.7

[M+H-H2O]+

349.26774

190.0

[M+HCOO]-

411.26868

208.2

[M+CH3COO]-

425.28433

227.0

[M+Na-2H]-

387.24515

187.5

[M]+

366.26993

202.2

[M]-

366.27103

202.2

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

Kalkitoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe