PubChemLite - Schembl29711135 (C38H52O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)C)O

InChI

InChI=1S/C38H52O6/c1-33(2)17-18-37(32(43)44)19-20-38(31(42)12-8-23-7-10-26(39)27(40)21-23)24(25(37)22-33)9-11-29-35(5)15-14-30(41)34(3,4)28(35)13-16-36(29,38)6/h7-10,12,21,25,28-30,39-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8+/t25-,28?,29?,30-,35-,36+,37-,38+/m0/s1

InChIKey

JRPVAEQMQZMGNM-YPSYTYALSA-N

Compound name

(4aS,6aR,6bR,10S,12aR,14bS)-6a-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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]+	605.38368	245.5
[M+Na]+	627.36562	248.8
[M-H]-	603.36912	245.8
[M+NH4]+	622.41022	259.8
[M+K]+	643.33956	243.5
[M+H-H2O]+	587.37366	234.5
[M+HCOO]-	649.37460	238.0
[M+CH3COO]-	663.39025	246.5
[M+Na-2H]-	625.35107	242.6
[M]+	604.37585	238.2
[M]-	604.37695	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.38368

245.5

[M+Na]+

627.36562

248.8

[M-H]-

603.36912

245.8

[M+NH4]+

622.41022

259.8

[M+K]+

643.33956

243.5

[M+H-H2O]+

587.37366

234.5

[M+HCOO]-

649.37460

238.0

[M+CH3COO]-

663.39025

246.5

[M+Na-2H]-

625.35107

242.6

[M]+

604.37585

238.2

[M]-

604.37695

238.2

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

Schembl29711135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe