PubChemLite - (C40H54O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O)/C)/C

InChI

InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-20,22,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t24?,34-,35+,40-/m1/s1

InChIKey

WHDXZXVBNOLRCU-XXZDAVLJSA-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]+	583.41458	244.0
[M+Na]+	605.39652	248.8
[M-H]-	581.40002	243.0
[M+NH4]+	600.44112	251.7
[M+K]+	621.37046	234.6
[M+H-H2O]+	565.40456	235.3
[M+HCOO]-	627.40550	243.4
[M+CH3COO]-	641.42115	254.5
[M+Na-2H]-	603.38197	230.4
[M]+	582.40675	233.3
[M]-	582.40785	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.41458

244.0

[M+Na]+

605.39652

248.8

[M-H]-

581.40002

243.0

[M+NH4]+

600.44112

251.7

[M+K]+

621.37046

234.6

[M+H-H2O]+

565.40456

235.3

[M+HCOO]-

627.40550

243.4

[M+CH3COO]-

641.42115

254.5

[M+Na-2H]-

603.38197

230.4

[M]+

582.40675

233.3

[M]-

582.40785

233.3

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe