PubChemLite - Yda66517 (C29H40O8)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C

InChI

InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)

InChIKey

ASPCIAWQVXVATP-UHFFFAOYSA-N

Compound name

4-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoic 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]+	517.27962	215.0
[M+Na]+	539.26156	219.3
[M+NH4]+	534.30616	223.3
[M+K]+	555.23550	211.6
[M-H]-	515.26506	212.1
[M+Na-2H]-	537.24701	214.3
[M]+	516.27179	214.8
[M]-	516.27289	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.27962

215.0

[M+Na]+

539.26156

219.3

[M+NH4]+

534.30616

223.3

[M+K]+

555.23550

211.6

[M-H]-

515.26506

212.1

[M+Na-2H]-

537.24701

214.3

[M]+

516.27179

214.8

[M]-

516.27289

214.8

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

Yda66517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe