PubChemLite - 3,7-dihydroxy-25-methoxycucurbita-5,23-dien-19-al (C31H50O4)

Structural Information

Molecular Formula

SMILES

CC(C/C=C/C(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C=O)C)C

InChI

InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+

InChIKey

AEUOCNAZOMRXEC-NTEUORMPSA-N

Compound name

3,7-dihydroxy-17-[(E)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-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]+	487.37818	218.4
[M+Na]+	509.36012	223.5
[M+NH4]+	504.40472	229.7
[M+K]+	525.33406	212.4
[M-H]-	485.36362	217.7
[M+Na-2H]-	507.34557	219.8
[M]+	486.37035	219.3
[M]-	486.37145	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.37818

218.4

[M+Na]+

509.36012

223.5

[M+NH4]+

504.40472

229.7

[M+K]+

525.33406

212.4

[M-H]-

485.36362

217.7

[M+Na-2H]-

507.34557

219.8

[M]+

486.37035

219.3

[M]-

486.37145

219.3

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

3,7-dihydroxy-25-methoxycucurbita-5,23-dien-19-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe