PubChemLite - 93376-70-6 (C33H30O7)

Structural Information

Molecular Formula

SMILES

CC1=CC2C3C(C1)(C4=C(C(C3(OC5=C2C(=C6C(=C5)OC7=CC(=CC(=C76)O)C)C)O)O)OC8=CC(=CC(=C84)O)C)C

InChI

InChI=1S/C33H30O7/c1-13-7-18(34)26-20(9-13)38-22-11-23-24(16(4)25(22)26)17-6-15(3)12-32(5)28-27-19(35)8-14(2)10-21(27)39-29(28)31(36)33(37,40-23)30(17)32/h6-11,17,30-31,34-37H,12H2,1-5H3

InChIKey

JCRLYBYVQJKZSH-UHFFFAOYSA-N

Compound name

3,8,22,27,29-pentamethyl-11,15,19-trioxaoctacyclo[14.14.1.02,14.04,12.05,10.018,26.020,25.027,31]hentriaconta-2(14),3,5,7,9,12,18(26),20,22,24,29-undecaene-6,16,17,24-tetrol

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]+	539.20644	227.4
[M+Na]+	561.18838	239.6
[M-H]-	537.19188	235.5
[M+NH4]+	556.23298	241.1
[M+K]+	577.16232	236.6
[M+H-H2O]+	521.19642	219.0
[M+HCOO]-	583.19736	230.2
[M+CH3COO]-	597.21301	234.9
[M+Na-2H]-	559.17383	227.6
[M]+	538.19861	236.8
[M]-	538.19971	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.20644

227.4

[M+Na]+

561.18838

239.6

[M-H]-

537.19188

235.5

[M+NH4]+

556.23298

241.1

[M+K]+

577.16232

236.6

[M+H-H2O]+

521.19642

219.0

[M+HCOO]-

583.19736

230.2

[M+CH3COO]-

597.21301

234.9

[M+Na-2H]-

559.17383

227.6

[M]+

538.19861

236.8

[M]-

538.19971

236.8

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

93376-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe