St 21:3;o3;glca (C27H38O9)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CCC2[C@@]1(CC(C3C2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C

InChI

InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1

InChIKey

WVTMNZAPPOMZST-UCMXSJKRSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(10R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-3,4,5-trihydroxyoxane-2-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]+	507.258876	216.1
[M+Na]+	529.240818	217.7
[M-H]-	505.244324	217.9
[M+NH4]+	524.285423	226.8
[M+K]+	545.214758	216.0
[M+H-H2O]+	489.248860	211.5
[M+HCOO]-	551.249801	213.2
[M+CH3COO]-	565.265451	241.2
[M+Na-2H]-	527.226266	210.4
[M]+	506.25105142	210.6
[M]-	506.25214858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.258876

216.1

[M+Na]+

529.240818

217.7

[M-H]-

505.244324

217.9

[M+NH4]+

524.285423

226.8

[M+K]+

545.214758

216.0

[M+H-H2O]+

489.248860

211.5

[M+HCOO]-

551.249801

213.2

[M+CH3COO]-

565.265451

241.2

[M+Na-2H]-

527.226266

210.4

[M]+

506.25105142

210.6

[M]-

506.25214858

210.6

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

St 21:3;o3;glca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe