Schembl29822874 (C28H40O8)

Structural Information

Molecular Formula

SMILES

CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)C

InChI

InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3

InChIKey

PHBPDHFIJFLEGD-UHFFFAOYSA-N

Compound name

15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

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]+	505.279576	208.1
[M+Na]+	527.261518	213.9
[M-H]-	503.265024	213.3
[M+NH4]+	522.306123	218.0
[M+K]+	543.235458	212.3
[M+H-H2O]+	487.269560	208.7
[M+HCOO]-	549.270501	203.8
[M+CH3COO]-	563.286151	241.4
[M+Na-2H]-	525.246966	206.9
[M]+	504.27175142	210.7
[M]-	504.27284858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.279576

208.1

[M+Na]+

527.261518

213.9

[M-H]-

503.265024

213.3

[M+NH4]+

522.306123

218.0

[M+K]+

543.235458

212.3

[M+H-H2O]+

487.269560

208.7

[M+HCOO]-

549.270501

203.8

[M+CH3COO]-

563.286151

241.4

[M+Na-2H]-

525.246966

206.9

[M]+

504.27175142

210.7

[M]-

504.27284858

210.7

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

Schembl29822874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe