PubChemLite - Mg 802af1b2 (C24H26Cl2O6)

Structural Information

Molecular Formula

SMILES

CC1([C@H](CCC(=C)[C@H]1O[C@]23C(=C[C@H](C(O2)(C)C)Cl)C(=O)C4=C(C3=O)C=C(C=C4O)O)Cl)C

InChI

InChI=1S/C24H26Cl2O6/c1-11-6-7-16(25)22(2,3)21(11)31-24-14(10-17(26)23(4,5)32-24)19(29)18-13(20(24)30)8-12(27)9-15(18)28/h8-10,16-17,21,27-28H,1,6-7H2,2-5H3/t16-,17+,21+,24+/m0/s1

InChIKey

IIQDOCHDDGPWEN-LKMOQRQYSA-N

Compound name

(3R,10aR)-3-chloro-10a-[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]oxy-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-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]+	481.11794	200.9
[M+Na]+	503.09988	214.6
[M+NH4]+	498.14448	211.4
[M+K]+	519.07382	202.6
[M-H]-	479.10338	204.8
[M+Na-2H]-	501.08533	206.1
[M]+	480.11011	205.0
[M]-	480.11121	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.11794

200.9

[M+Na]+

503.09988

214.6

[M+NH4]+

498.14448

211.4

[M+K]+

519.07382

202.6

[M-H]-

479.10338

204.8

[M+Na-2H]-

501.08533

206.1

[M]+

480.11011

205.0

[M]-

480.11121

205.0

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

Mg 802af1b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe