PubChemLite - Hydrocortisone phosphate (C21H31O8P)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O

InChI

InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

InChIKey

BGSOJVFOEQLVMH-VWUMJDOOSA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate

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]+	443.18294	200.5
[M+Na]+	465.16488	204.2
[M-H]-	441.16838	198.1
[M+NH4]+	460.20948	217.6
[M+K]+	481.13882	201.3
[M+H-H2O]+	425.17292	195.3
[M+HCOO]-	487.17386	208.0
[M+CH3COO]-	501.18951	222.6
[M+Na-2H]-	463.15033	200.9
[M]+	442.17511	197.4
[M]-	442.17621	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.18294

200.5

[M+Na]+

465.16488

204.2

[M-H]-

441.16838

198.1

[M+NH4]+

460.20948

217.6

[M+K]+

481.13882

201.3

[M+H-H2O]+

425.17292

195.3

[M+HCOO]-

487.17386

208.0

[M+CH3COO]-

501.18951

222.6

[M+Na-2H]-

463.15033

200.9

[M]+

442.17511

197.4

[M]-

442.17621

197.4

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

Hydrocortisone phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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