PubChemLite - Nsc685302 (C27H41N3O4)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC(=C(O1)N)C#N)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C

InChI

InChI=1S/C27H41N3O4/c1-14(4-7-23-30-20(13-28)25(29)34-23)17-5-6-18-24-19(12-22(33)27(17,18)3)26(2)9-8-16(31)10-15(26)11-21(24)32/h14-19,21-22,24,31-33H,4-12,29H2,1-3H3

InChIKey

OHPBWXLHDZTONA-UHFFFAOYSA-N

Compound name

5-amino-2-[3-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-1,3-oxazole-4-carbonitrile

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]+	472.31698	214.0
[M+Na]+	494.29892	221.6
[M-H]-	470.30242	215.7
[M+NH4]+	489.34352	226.5
[M+K]+	510.27286	210.4
[M+H-H2O]+	454.30696	202.9
[M+HCOO]-	516.30790	214.7
[M+CH3COO]-	530.32355	218.1
[M+Na-2H]-	492.28437	207.7
[M]+	471.30915	203.4
[M]-	471.31025	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.31698

214.0

[M+Na]+

494.29892

221.6

[M-H]-

470.30242

215.7

[M+NH4]+

489.34352

226.5

[M+K]+

510.27286

210.4

[M+H-H2O]+

454.30696

202.9

[M+HCOO]-

516.30790

214.7

[M+CH3COO]-

530.32355

218.1

[M+Na-2H]-

492.28437

207.7

[M]+

471.30915

203.4

[M]-

471.31025

203.4

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

Nsc685302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe