PubChemLite - Emericolin c (C25H40O)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]([C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C)C(=C)C)C)C)O

InChI

InChI=1S/C25H40O/c1-15(2)18-9-10-24(5)11-12-25(6)14-19-17(4)13-21(26)22(19)16(3)7-8-20(25)23(18)24/h7,17-23,26H,1,8-14H2,2-6H3/b16-7-/t17-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1

InChIKey

SASNKCWSBOFUJF-QKWCIUSQSA-N

Compound name

(1R,3S,4S,6R,7R,8Z,11S,12S,13S,16S)-1,4,8,16-tetramethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol

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]+	357.31520	209.3
[M+Na]+	379.29714	213.0
[M-H]-	355.30064	210.7
[M+NH4]+	374.34174	219.2
[M+K]+	395.27108	210.1
[M+H-H2O]+	339.30518	205.3
[M+HCOO]-	401.30612	211.8
[M+CH3COO]-	415.32177	210.3
[M+Na-2H]-	377.28259	200.8
[M]+	356.30737	205.7
[M]-	356.30847	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.31520

209.3

[M+Na]+

379.29714

213.0

[M-H]-

355.30064

210.7

[M+NH4]+

374.34174

219.2

[M+K]+

395.27108

210.1

[M+H-H2O]+

339.30518

205.3

[M+HCOO]-

401.30612

211.8

[M+CH3COO]-

415.32177

210.3

[M+Na-2H]-

377.28259

200.8

[M]+

356.30737

205.7

[M]-

356.30847

205.7

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

Emericolin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe