PubChemLite - Strobosid [german] (C29H42O8)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)O

InChI

InChI=1S/C29H42O8/c1-16-26(33)23(31)13-25(36-16)37-19-5-9-28(15-30)18(12-19)3-4-22-21(28)6-8-27(2)20(7-10-29(22,27)34)17-11-24(32)35-14-17/h11,15-16,18-23,25-26,31,33-34H,3-10,12-14H2,1-2H3

InChIKey

GHONGAPOMUIQRP-UHFFFAOYSA-N

Compound name

3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-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]+	519.29524	221.2
[M+Na]+	541.27718	223.0
[M-H]-	517.28068	227.7
[M+NH4]+	536.32178	234.1
[M+K]+	557.25112	220.3
[M+H-H2O]+	501.28522	215.8
[M+HCOO]-	563.28616	219.4
[M+CH3COO]-	577.30181	225.5
[M+Na-2H]-	539.26263	215.7
[M]+	518.28741	214.6
[M]-	518.28851	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.29524

221.2

[M+Na]+

541.27718

223.0

[M-H]-

517.28068

227.7

[M+NH4]+

536.32178

234.1

[M+K]+

557.25112

220.3

[M+H-H2O]+

501.28522

215.8

[M+HCOO]-

563.28616

219.4

[M+CH3COO]-

577.30181

225.5

[M+Na-2H]-

539.26263

215.7

[M]+

518.28741

214.6

[M]-

518.28851

214.6

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

Strobosid [german]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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