PubChemLite - Tricarvocrotide (C33H36O6)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C=C1)C(C)C)C(=O)OC3=C(C=CC(=C3C(=O)OC4=C(C=CC(=C4C(=O)O2)C(C)C)C)C(C)C)C

InChI

InChI=1S/C33H36O6/c1-16(2)22-13-10-19(7)28-25(22)31(34)38-29-20(8)11-14-23(17(3)4)26(29)33(36)39-30-21(9)12-15-24(18(5)6)27(30)32(35)37-28/h10-18H,1-9H3

InChIKey

KXGZHYZDRUARHJ-UHFFFAOYSA-N

Compound name

8,16,24-trimethyl-5,13,21-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione

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]+	529.25844	234.3
[M+Na]+	551.24038	243.0
[M-H]-	527.24388	241.2
[M+NH4]+	546.28498	237.2
[M+K]+	567.21432	243.2
[M+H-H2O]+	511.24842	229.0
[M+HCOO]-	573.24936	242.0
[M+CH3COO]-	587.26501	256.1
[M+Na-2H]-	549.22583	228.3
[M]+	528.25061	240.4
[M]-	528.25171	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.25844

234.3

[M+Na]+

551.24038

243.0

[M-H]-

527.24388

241.2

[M+NH4]+

546.28498

237.2

[M+K]+

567.21432

243.2

[M+H-H2O]+

511.24842

229.0

[M+HCOO]-

573.24936

242.0

[M+CH3COO]-

587.26501

256.1

[M+Na-2H]-

549.22583

228.3

[M]+

528.25061

240.4

[M]-

528.25171

240.4

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

Tricarvocrotide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe