PubChemLite - 83880-65-3 (C27H29ClO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)C

InChI

InChI=1S/C27H29ClO5/c1-16-13-21-19-7-6-17-14-18(29)8-10-25(17,2)20(19)9-11-26(21,3)27(16,23(30)15-28)33-24(31)22-5-4-12-32-22/h4-5,8-10,12,14,16,19,21H,6-7,11,13,15H2,1-3H3/t16-,19-,21+,25+,26+,27+/m1/s1

InChIKey

GSJLBVBYMSNTPZ-XACSLSAESA-N

Compound name

[(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

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]+	469.17763	212.3
[M+Na]+	491.15957	220.3
[M-H]-	467.16307	221.4
[M+NH4]+	486.20417	232.1
[M+K]+	507.13351	214.8
[M+H-H2O]+	451.16761	206.7
[M+HCOO]-	513.16855	219.4
[M+CH3COO]-	527.18420	221.1
[M+Na-2H]-	489.14502	210.1
[M]+	468.16980	216.1
[M]-	468.17090	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.17763

212.3

[M+Na]+

491.15957

220.3

[M-H]-

467.16307

221.4

[M+NH4]+

486.20417

232.1

[M+K]+

507.13351

214.8

[M+H-H2O]+

451.16761

206.7

[M+HCOO]-

513.16855

219.4

[M+CH3COO]-

527.18420

221.1

[M+Na-2H]-

489.14502

210.1

[M]+

468.16980

216.1

[M]-

468.17090

216.1

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

83880-65-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe