PubChemLite - (+)-stephacidin a (C26H29N3O3)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2NC4=C3C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)C

InChI

InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m0/s1

InChIKey

YCWBTRJVYADFLQ-ATANMQQVSA-N

Compound name

(1S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

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]+	432.22818	192.0
[M+Na]+	454.21012	200.5
[M-H]-	430.21362	191.2
[M+NH4]+	449.25472	212.8
[M+K]+	470.18406	192.2
[M+H-H2O]+	414.21816	177.7
[M+HCOO]-	476.21910	189.7
[M+CH3COO]-	490.23475	197.9
[M+Na-2H]-	452.19557	194.8
[M]+	431.22035	192.4
[M]-	431.22145	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.22818

192.0

[M+Na]+

454.21012

200.5

[M-H]-

430.21362

191.2

[M+NH4]+

449.25472

212.8

[M+K]+

470.18406

192.2

[M+H-H2O]+

414.21816

177.7

[M+HCOO]-

476.21910

189.7

[M+CH3COO]-

490.23475

197.9

[M+Na-2H]-

452.19557

194.8

[M]+

431.22035

192.4

[M]-

431.22145

192.4

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

(+)-stephacidin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe