PubChemLite - 65714-77-4 (C21H28O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2OC=O)O)(C)C)C)O

InChI

InChI=1S/C21H28O6/c1-10(2)11-14(23)12-13(16(25)15(11)24)21(5)8-6-7-20(3,4)19(21)17(26)18(12)27-9-22/h9-10,17-19,23,26H,6-8H2,1-5H3/t17-,18+,19+,21-/m1/s1

InChIKey

NSCMIMHUVQXSBW-XODKDNOYSA-N

Compound name

[(4aS,9S,10S,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] formate

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]+	377.19588	183.2
[M+Na]+	399.17782	191.2
[M-H]-	375.18132	185.6
[M+NH4]+	394.22242	200.7
[M+K]+	415.15176	188.2
[M+H-H2O]+	359.18586	178.6
[M+HCOO]-	421.18680	193.1
[M+CH3COO]-	435.20245	220.6
[M+Na-2H]-	397.16327	183.0
[M]+	376.18805	184.2
[M]-	376.18915	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19588

183.2

[M+Na]+

399.17782

191.2

[M-H]-

375.18132

185.6

[M+NH4]+

394.22242

200.7

[M+K]+

415.15176

188.2

[M+H-H2O]+

359.18586

178.6

[M+HCOO]-

421.18680

193.1

[M+CH3COO]-

435.20245

220.6

[M+Na-2H]-

397.16327

183.0

[M]+

376.18805

184.2

[M]-

376.18915

184.2

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

65714-77-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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