PubChemLite - 25,27-dihydro-4,7-didehydro-7-deoxyphysalin a (C28H30O9)

Structural Information

Molecular Formula

SMILES

CC1C(=O)OC2CC1(C3C4(C5C=CC6=CC=CC(=O)C6(C5CCC7(C3(C2(OC7=O)C)OC4=O)O)C)O)C

InChI

InChI=1S/C28H30O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h5-9,13,15-16,18,20,33-34H,10-12H2,1-4H3

InChIKey

NSFHPMKDYVTYOY-UHFFFAOYSA-N

Compound name

6,19-dihydroxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.02,6.03,19.03,22.07,16.010,15]heptacosa-8,10,12-triene-5,14,20,25-tetrone

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]+	511.19628	247.1
[M+Na]+	533.17822	252.3
[M-H]-	509.18172	248.6
[M+NH4]+	528.22282	255.6
[M+K]+	549.15216	250.5
[M+H-H2O]+	493.18626	240.8
[M+HCOO]-	555.18720	243.8
[M+CH3COO]-	569.20285	245.7
[M+Na-2H]-	531.16367	239.8
[M]+	510.18845	247.0
[M]-	510.18955	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19628

247.1

[M+Na]+

533.17822

252.3

[M-H]-

509.18172

248.6

[M+NH4]+

528.22282

255.6

[M+K]+

549.15216

250.5

[M+H-H2O]+

493.18626

240.8

[M+HCOO]-

555.18720

243.8

[M+CH3COO]-

569.20285

245.7

[M+Na-2H]-

531.16367

239.8

[M]+

510.18845

247.0

[M]-

510.18955

247.0

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

25,27-dihydro-4,7-didehydro-7-deoxyphysalin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe