PubChemLite - Lmst01010314 (C27H40O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)([C@H]1C(=O)C(=C2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O

InChI

InChI=1S/C27H40O4/c1-16(2)7-6-12-27(5,31)24-23(30)22(29)21-19-9-8-17-15-18(28)10-13-25(17,3)20(19)11-14-26(21,24)4/h15-16,19-20,24,29,31H,6-14H2,1-5H3/t19-,20+,24+,25+,26+,27?/m1/s1

InChIKey

RPOZHMVPPTWLDB-JXGGVMLASA-N

Compound name

(8R,9S,10R,13R,17S)-15-hydroxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

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]+	429.29994	208.6
[M+Na]+	451.28188	212.7
[M-H]-	427.28538	209.9
[M+NH4]+	446.32648	226.1
[M+K]+	467.25582	206.8
[M+H-H2O]+	411.28992	203.8
[M+HCOO]-	473.29086	213.0
[M+CH3COO]-	487.30651	229.9
[M+Na-2H]-	449.26733	206.1
[M]+	428.29211	205.6
[M]-	428.29321	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

208.6

[M+Na]+

451.28188

212.7

[M-H]-

427.28538

209.9

[M+NH4]+

446.32648

226.1

[M+K]+

467.25582

206.8

[M+H-H2O]+

411.28992

203.8

[M+HCOO]-

473.29086

213.0

[M+CH3COO]-

487.30651

229.9

[M+Na-2H]-

449.26733

206.1

[M]+

428.29211

205.6

[M]-

428.29321

205.6

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

Lmst01010314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe