Nisterime (C25H33ClN2O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H](/C(=N\OC5=CC=C(C=C5)[N+](=O)[O-])/C4)Cl)C

InChI

InChI=1S/C25H33ClN2O4/c1-24-12-11-20-18(19(24)9-10-23(24)29)8-3-15-13-22(21(26)14-25(15,20)2)27-32-17-6-4-16(5-7-17)28(30)31/h4-7,15,18-21,23,29H,3,8-14H2,1-2H3/b27-22-/t15-,18-,19-,20-,21+,23-,24-,25-/m0/s1

InChIKey

FSSASQYIDSGHST-PROZPENESA-N

Compound name

(2R,3Z,5S,8R,9S,10S,13S,14S,17S)-2-chloro-10,13-dimethyl-3-(4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

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]+	461.220176	210.1
[M+Na]+	483.202118	212.3
[M-H]-	459.205624	216.0
[M+NH4]+	478.246723	226.0
[M+K]+	499.176058	202.0
[M+H-H2O]+	443.210160	206.6
[M+HCOO]-	505.211101	216.2
[M+CH3COO]-	519.226751	229.8
[M+Na-2H]-	481.187566	210.7
[M]+	460.21235142	203.8
[M]-	460.21344858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.220176

210.1

[M+Na]+

483.202118

212.3

[M-H]-

459.205624

216.0

[M+NH4]+

478.246723

226.0

[M+K]+

499.176058

202.0

[M+H-H2O]+

443.210160

206.6

[M+HCOO]-

505.211101

216.2

[M+CH3COO]-

519.226751

229.8

[M+Na-2H]-

481.187566

210.7

[M]+

460.21235142

203.8

[M]-

460.21344858

203.8

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

Nisterime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe