PubChemLite - Cacotheline (C21H21N3O7)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O

InChI

InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1

InChIKey

IVEMPCACOMNRGI-OFDJEBHLSA-N

Compound name

2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid

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]+	428.14522	194.3
[M+Na]+	450.12716	199.8
[M+NH4]+	445.17176	200.5
[M+K]+	466.10110	201.7
[M-H]-	426.13066	194.0
[M+Na-2H]-	448.11261	188.6
[M]+	427.13739	194.5
[M]-	427.13849	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.14522

194.3

[M+Na]+

450.12716

199.8

[M+NH4]+

445.17176

200.5

[M+K]+

466.10110

201.7

[M-H]-

426.13066

194.0

[M+Na-2H]-

448.11261

188.6

[M]+

427.13739

194.5

[M]-

427.13849

194.5

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

Cacotheline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe