Nsc407809 (C35H54O14)

Structural Information

Molecular Formula

SMILES

CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O

InChI

InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3

InChIKey

COIUWGNHAYDCDZ-UHFFFAOYSA-N

Compound name

3-[14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	699.358676	258.7
[M+Na]+	721.340618	259.8
[M-H]-	697.344124	253.7
[M+NH4]+	716.385223	258.8
[M+K]+	737.314558	264.0
[M+H-H2O]+	681.348660	250.4
[M+HCOO]-	743.349601	260.2
[M+CH3COO]-	757.365251	263.7
[M+Na-2H]-	719.326066	274.9
[M]+	698.35085142	257.8
[M]-	698.35194858	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.358676

258.7

[M+Na]+

721.340618

259.8

[M-H]-

697.344124

253.7

[M+NH4]+

716.385223

258.8

[M+K]+

737.314558

264.0

[M+H-H2O]+

681.348660

250.4

[M+HCOO]-

743.349601

260.2

[M+CH3COO]-

757.365251

263.7

[M+Na-2H]-

719.326066

274.9

[M]+

698.35085142

257.8

[M]-

698.35194858

257.8

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

Nsc407809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe