PubChemLite - Curacin a (C23H35NOS)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C(\C)/CC[C@H](CC=C)OC

InChI

InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1

InChIKey

LUEYTMPPCOCKBX-KWYHTCOPSA-N

Compound name

(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

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]+	374.25121	191.8
[M+Na]+	396.23315	196.7
[M-H]-	372.23665	196.1
[M+NH4]+	391.27775	200.7
[M+K]+	412.20709	189.0
[M+H-H2O]+	356.24119	183.7
[M+HCOO]-	418.24213	204.2
[M+CH3COO]-	432.25778	220.5
[M+Na-2H]-	394.21860	184.1
[M]+	373.24338	197.7
[M]-	373.24448	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.25121

191.8

[M+Na]+

396.23315

196.7

[M-H]-

372.23665

196.1

[M+NH4]+

391.27775

200.7

[M+K]+

412.20709

189.0

[M+H-H2O]+

356.24119

183.7

[M+HCOO]-

418.24213

204.2

[M+CH3COO]-

432.25778

220.5

[M+Na-2H]-

394.21860

184.1

[M]+

373.24338

197.7

[M]-

373.24448

197.7

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

Curacin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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