PubChemLite - Chrodrimanin c (C25H32O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C(=CC3=C2C[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4(O3)C)(C)C)C)O)C(=O)O1

InChI

InChI=1S/C25H32O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-19,26H,6-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1

InChIKey

CFWQLQINZAVWGP-IZCXAEKASA-N

Compound name

(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione

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]+	413.23226	196.3
[M+Na]+	435.21420	204.2
[M-H]-	411.21770	201.9
[M+NH4]+	430.25880	213.6
[M+K]+	451.18814	201.6
[M+H-H2O]+	395.22224	187.0
[M+HCOO]-	457.22318	199.5
[M+CH3COO]-	471.23883	204.4
[M+Na-2H]-	433.19965	199.2
[M]+	412.22443	194.5
[M]-	412.22553	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.23226

196.3

[M+Na]+

435.21420

204.2

[M-H]-

411.21770

201.9

[M+NH4]+

430.25880

213.6

[M+K]+

451.18814

201.6

[M+H-H2O]+

395.22224

187.0

[M+HCOO]-

457.22318

199.5

[M+CH3COO]-

471.23883

204.4

[M+Na-2H]-

433.19965

199.2

[M]+

412.22443

194.5

[M]-

412.22553

194.5

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

Chrodrimanin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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