PubChemLite - Picrocrocin (C16H26O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O

InChI

InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1

InChIKey

WMHJCSAICLADIN-WYWSWGBSSA-N

Compound name

(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde

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]+	331.17513	175.2
[M+Na]+	353.15707	183.6
[M+NH4]+	348.20167	180.8
[M+K]+	369.13101	179.5
[M-H]-	329.16057	176.0
[M+Na-2H]-	351.14252	176.1
[M]+	330.16730	176.3
[M]-	330.16840	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.17513

175.2

[M+Na]+

353.15707

183.6

[M+NH4]+

348.20167

180.8

[M+K]+

369.13101

179.5

[M-H]-

329.16057

176.0

[M+Na-2H]-

351.14252

176.1

[M]+

330.16730

176.3

[M]-

330.16840

176.3

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

Picrocrocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe