PubChemLite - 57780-87-7 (C22H29ClO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)C)O)C)O)Cl)C

InChI

InChI=1S/C22H29ClO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1

InChIKey

PPHLHSSXDSBOAQ-DTAAKRQUSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-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]+	393.18273	189.3
[M+Na]+	415.16467	198.8
[M-H]-	391.16817	192.3
[M+NH4]+	410.20927	213.3
[M+K]+	431.13861	191.7
[M+H-H2O]+	375.17271	186.0
[M+HCOO]-	437.17365	193.1
[M+CH3COO]-	451.18930	218.0
[M+Na-2H]-	413.15012	190.4
[M]+	392.17490	188.7
[M]-	392.17600	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.18273

189.3

[M+Na]+

415.16467

198.8

[M-H]-

391.16817

192.3

[M+NH4]+

410.20927

213.3

[M+K]+

431.13861

191.7

[M+H-H2O]+

375.17271

186.0

[M+HCOO]-

437.17365

193.1

[M+CH3COO]-

451.18930

218.0

[M+Na-2H]-

413.15012

190.4

[M]+

392.17490

188.7

[M]-

392.17600

188.7

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

57780-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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