PubChemLite - Ncimech_000591 (C27H44O8)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

InChI

InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3

InChIKey

GMFLGNRCCFYOKL-UHFFFAOYSA-N

Compound name

2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

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]+	497.31090	220.9
[M+Na]+	519.29284	223.5
[M-H]-	495.29634	215.3
[M+NH4]+	514.33744	235.8
[M+K]+	535.26678	220.2
[M+H-H2O]+	479.30088	220.8
[M+HCOO]-	541.30182	215.0
[M+CH3COO]-	555.31747	230.8
[M+Na-2H]-	517.27829	223.6
[M]+	496.30307	216.5
[M]-	496.30417	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.31090

220.9

[M+Na]+

519.29284

223.5

[M-H]-

495.29634

215.3

[M+NH4]+

514.33744

235.8

[M+K]+

535.26678

220.2

[M+H-H2O]+

479.30088

220.8

[M+HCOO]-

541.30182

215.0

[M+CH3COO]-

555.31747

230.8

[M+Na-2H]-

517.27829

223.6

[M]+

496.30307

216.5

[M]-

496.30417

216.5

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

Ncimech_000591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe