PubChemLite - 97903-37-2 (C23H36O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1

InChIKey

QKSLGXKBRJBRQD-NKLFQLIUSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-hydroxybutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-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]+	361.27373	193.2
[M+Na]+	383.25567	199.3
[M+NH4]+	378.30027	200.6
[M+K]+	399.22961	193.1
[M-H]-	359.25917	194.0
[M+Na-2H]-	381.24112	192.5
[M]+	360.26590	193.9
[M]-	360.26700	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.27373

193.2

[M+Na]+

383.25567

199.3

[M+NH4]+

378.30027

200.6

[M+K]+

399.22961

193.1

[M-H]-

359.25917

194.0

[M+Na-2H]-

381.24112

192.5

[M]+

360.26590

193.9

[M]-

360.26700

193.9

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

97903-37-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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