PubChemLite - 138605-00-2 (C27H43NO8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)OC(=O)CCN(C)C

InChI

InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1

InChIKey

RSOZZQTUMVBTMR-XGUNBQNXSA-N

Compound name

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate

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]+	510.30614	205.3
[M+Na]+	532.28808	210.5
[M-H]-	508.29158	207.6
[M+NH4]+	527.33268	221.7
[M+K]+	548.26202	212.2
[M+H-H2O]+	492.29612	203.1
[M+HCOO]-	554.29706	210.2
[M+CH3COO]-	568.31271	248.7
[M+Na-2H]-	530.27353	207.5
[M]+	509.29831	210.1
[M]-	509.29941	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.30614

205.3

[M+Na]+

532.28808

210.5

[M-H]-

508.29158

207.6

[M+NH4]+

527.33268

221.7

[M+K]+

548.26202

212.2

[M+H-H2O]+

492.29612

203.1

[M+HCOO]-

554.29706

210.2

[M+CH3COO]-

568.31271

248.7

[M+Na-2H]-

530.27353

207.5

[M]+

509.29831

210.1

[M]-

509.29941

210.1

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

138605-00-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe