PubChemLite - Unciaphenol (C26H21NO8)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@]1([C@@H]2C3=C(C=CC=C3O)[C@H]([C@]1(C4=CC(=C5C(=C4N2)C(=O)C6=CC=CC=C6C5=O)O)O)O)O)O

InChI

InChI=1S/C26H21NO8/c1-10(28)25(34)23-17-13(7-4-8-15(17)29)24(33)26(25,35)14-9-16(30)18-19(20(14)27-23)22(32)12-6-3-2-5-11(12)21(18)31/h2-10,23-24,27-30,33-35H,1H3/t10-,23+,24-,25+,26+/m1/s1

InChIKey

BTSDWIIZINOGPD-YWCGOEJESA-N

Compound name

(1S,17S,24R,25R)-1,4,19,24,25-pentahydroxy-25-[(1R)-1-hydroxyethyl]-16-azahexacyclo[15.7.1.02,15.05,14.07,12.018,23]pentacosa-2,4,7,9,11,14,18(23),19,21-nonaene-6,13-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]+	476.13398	209.8
[M+Na]+	498.11592	217.8
[M-H]-	474.11942	206.3
[M+NH4]+	493.16052	220.7
[M+K]+	514.08986	212.6
[M+H-H2O]+	458.12396	200.9
[M+HCOO]-	520.12490	208.0
[M+CH3COO]-	534.14055	214.2
[M+Na-2H]-	496.10137	214.3
[M]+	475.12615	208.5
[M]-	475.12725	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.13398

209.8

[M+Na]+

498.11592

217.8

[M-H]-

474.11942

206.3

[M+NH4]+

493.16052

220.7

[M+K]+

514.08986

212.6

[M+H-H2O]+

458.12396

200.9

[M+HCOO]-

520.12490

208.0

[M+CH3COO]-

534.14055

214.2

[M+Na-2H]-

496.10137

214.3

[M]+

475.12615

208.5

[M]-

475.12725

208.5

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

Unciaphenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe