PubChemLite - 37413-91-5 (C23H26O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C

InChI

InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1

InChIKey

UFEOMHFPJREVTP-PTRHGPIFSA-N

Compound name

[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

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]+	367.19038	188.8
[M+Na]+	389.17232	195.5
[M-H]-	365.17582	193.9
[M+NH4]+	384.21692	209.7
[M+K]+	405.14626	190.6
[M+H-H2O]+	349.18036	182.1
[M+HCOO]-	411.18130	201.6
[M+CH3COO]-	425.19695	218.4
[M+Na-2H]-	387.15777	189.2
[M]+	366.18255	189.0
[M]-	366.18365	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.19038

188.8

[M+Na]+

389.17232

195.5

[M-H]-

365.17582

193.9

[M+NH4]+

384.21692

209.7

[M+K]+

405.14626

190.6

[M+H-H2O]+

349.18036

182.1

[M+HCOO]-

411.18130

201.6

[M+CH3COO]-

425.19695

218.4

[M+Na-2H]-

387.15777

189.2

[M]+

366.18255

189.0

[M]-

366.18365

189.0

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

37413-91-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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