PubChemLite - Schembl29934251 (C41H58O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2(C(=C[C@@H](O2)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O)/C)/C)C(C1)(C)C)C

InChI

InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-39(8,9)27-34(42)28-40(36,10)43)16-12-13-17-30(2)20-15-21-33(5)35-24-37-38(6,7)25-32(4)26-41(37,11)44-35/h12-22,24,32,34-35,42-43H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,33-21+/t23?,32-,34-,35+,40+,41+/m0/s1

InChIKey

CLGFMDWNSYMFRK-YXUJYRLOSA-N

Compound name

None

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]+	599.44588	242.8
[M+Na]+	621.42782	244.0
[M-H]-	597.43132	244.4
[M+NH4]+	616.47242	254.2
[M+K]+	637.40176	234.8
[M+H-H2O]+	581.43586	240.0
[M+HCOO]-	643.43680	244.2
[M+CH3COO]-	657.45245	259.7
[M+Na-2H]-	619.41327	231.0
[M]+	598.43805	238.3
[M]-	598.43915	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.44588

242.8

[M+Na]+

621.42782

244.0

[M-H]-

597.43132

244.4

[M+NH4]+

616.47242

254.2

[M+K]+

637.40176

234.8

[M+H-H2O]+

581.43586

240.0

[M+HCOO]-

643.43680

244.2

[M+CH3COO]-

657.45245

259.7

[M+Na-2H]-

619.41327

231.0

[M]+

598.43805

238.3

[M]-

598.43915

238.3

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

Schembl29934251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe