PubChemLite - (C40H56O5)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/CO)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O

InChI

InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3/b11-10+,16-12+,18-13+,23-22+,29-14+,30-15+,31-17+,32-19-/t21?,33-,34-,38+,39+,40-/m0/s1

InChIKey

OWWSPDNLRSCPIS-UETBKYIISA-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]+	617.42008	236.0
[M+Na]+	639.40202	238.1
[M-H]-	615.40552	235.7
[M+NH4]+	634.44662	241.1
[M+K]+	655.37596	232.4
[M+H-H2O]+	599.41006	236.6
[M+HCOO]-	661.41100	233.7
[M+CH3COO]-	675.42665	256.5
[M+Na-2H]-	637.38747	229.2
[M]+	616.41225	236.5
[M]-	616.41335	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.42008

236.0

[M+Na]+

639.40202

238.1

[M-H]-

615.40552

235.7

[M+NH4]+

634.44662

241.1

[M+K]+

655.37596

232.4

[M+H-H2O]+

599.41006

236.6

[M+HCOO]-

661.41100

233.7

[M+CH3COO]-

675.42665

256.5

[M+Na-2H]-

637.38747

229.2

[M]+

616.41225

236.5

[M]-

616.41335

236.5

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