PubChemLite - C37x3x4nmw (C30H52O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C

InChI

InChI=1S/C30H52O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1

InChIKey

DOAJFZJEGHSYOI-BVGXOPESSA-N

Compound name

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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]+	477.39385	209.1
[M+Na]+	499.37579	212.9
[M+NH4]+	494.42039	222.6
[M+K]+	515.34973	203.7
[M-H]-	475.37929	211.2
[M+Na-2H]-	497.36124	211.3
[M]+	476.38602	210.8
[M]-	476.38712	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.39385

209.1

[M+Na]+

499.37579

212.9

[M+NH4]+

494.42039

222.6

[M+K]+

515.34973

203.7

[M-H]-

475.37929

211.2

[M+Na-2H]-

497.36124

211.3

[M]+

476.38602

210.8

[M]-

476.38712

210.8

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

C37x3x4nmw

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe