1231185-85-5 (C23H32O6)

Structural Information

Molecular Formula

SMILES

CC12C[C@H]3[C@@H](CCC4(C3(CC[C@H](C4)O)C=O)O)CC1(CC(C2)C5=CC(=O)OC5)O

InChI

InChI=1S/C23H32O6/c1-20-7-16(15-6-19(26)29-12-15)9-23(20,28)8-14-2-5-22(27)10-17(25)3-4-21(22,13-24)18(14)11-20/h6,13-14,16-18,25,27-28H,2-5,7-12H2,1H3/t14-,16?,17+,18-,20?,21?,22?,23?/m0/s1

InChIKey

IQNBKMSBJXGCDH-UOUMLUPVSA-N

Compound name

(3R,6aS,11aS)-3,4a,7a-trihydroxy-10a-methyl-9-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclopenta[b]phenanthrene-11b-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]+	405.227156	196.3
[M+Na]+	427.209098	201.8
[M-H]-	403.212604	200.5
[M+NH4]+	422.253703	217.5
[M+K]+	443.183038	196.6
[M+H-H2O]+	387.217140	191.7
[M+HCOO]-	449.218081	200.6
[M+CH3COO]-	463.233731	203.6
[M+Na-2H]-	425.194546	196.1
[M]+	404.21933142	190.2
[M]-	404.22042858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.227156

196.3

[M+Na]+

427.209098

201.8

[M-H]-

403.212604

200.5

[M+NH4]+

422.253703

217.5

[M+K]+

443.183038

196.6

[M+H-H2O]+

387.217140

191.7

[M+HCOO]-

449.218081

200.6

[M+CH3COO]-

463.233731

203.6

[M+Na-2H]-

425.194546

196.1

[M]+

404.21933142

190.2

[M]-

404.22042858

190.2

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

1231185-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe