Schembl26642113 (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]5[C@@H]4[C@@]6(CC[C@](O5)(O6)C(C)(C)O)C)C)O

InChI

InChI=1S/C27H42O4/c1-23(2,29)27-13-12-26(5,31-27)22-21(30-27)15-20-18-7-6-16-14-17(28)8-10-24(16,3)19(18)9-11-25(20,22)4/h6,17-22,28-29H,7-15H2,1-5H3/t17-,18+,19-,20-,21-,22-,24-,25-,26-,27-/m0/s1

InChIKey

SSWUHYZKGADEQL-DASMMZJESA-N

Compound name

(1S,2R,3S,6S,7R,10S,15S,16S,18S,20S)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-en-10-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]+	431.315596	206.1
[M+Na]+	453.297538	210.9
[M-H]-	429.301044	208.2
[M+NH4]+	448.342143	228.1
[M+K]+	469.271478	205.7
[M+H-H2O]+	413.305580	200.0
[M+HCOO]-	475.306521	203.1
[M+CH3COO]-	489.322171	211.9
[M+Na-2H]-	451.282986	206.9
[M]+	430.30777142	201.2
[M]-	430.30886858	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

206.1

[M+Na]+

453.297538

210.9

[M-H]-

429.301044

208.2

[M+NH4]+

448.342143

228.1

[M+K]+

469.271478

205.7

[M+H-H2O]+

413.305580

200.0

[M+HCOO]-

475.306521

203.1

[M+CH3COO]-

489.322171

211.9

[M+Na-2H]-

451.282986

206.9

[M]+

430.30777142

201.2

[M]-

430.30886858

201.2

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

Schembl26642113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe