PubChemLite - Nsc668550 (C36H49NO7)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC2=CC=CC=C2O1)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)OC(=O)C)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C36H49NO7/c1-20(11-14-33-37-29-9-7-8-10-30(29)44-33)26-12-13-27-34-28(19-32(36(26,27)6)43-23(4)40)35(5)16-15-25(41-21(2)38)17-24(35)18-31(34)42-22(3)39/h7-10,20,24-28,31-32,34H,11-19H2,1-6H3

InChIKey

LYAPDTAKIRAQGV-UHFFFAOYSA-N

Compound name

[7,12-diacetyloxy-17-[4-(1,3-benzoxazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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]+	608.35818	248.1
[M+Na]+	630.34012	248.8
[M-H]-	606.34362	254.2
[M+NH4]+	625.38472	258.0
[M+K]+	646.31406	246.6
[M+H-H2O]+	590.34816	240.1
[M+HCOO]-	652.34910	249.2
[M+CH3COO]-	666.36475	264.4
[M+Na-2H]-	628.32557	238.7
[M]+	607.35035	250.0
[M]-	607.35145	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.35818

248.1

[M+Na]+

630.34012

248.8

[M-H]-

606.34362

254.2

[M+NH4]+

625.38472

258.0

[M+K]+

646.31406

246.6

[M+H-H2O]+

590.34816

240.1

[M+HCOO]-

652.34910

249.2

[M+CH3COO]-

666.36475

264.4

[M+Na-2H]-

628.32557

238.7

[M]+

607.35035

250.0

[M]-

607.35145

250.0

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

Nsc668550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe