PubChemLite - Fumitremorgin b (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C

InChI

InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1

InChIKey

WEIYXEFMCIRZHC-MWGWWEMPSA-N

Compound name

(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-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]+	480.24931	219.8
[M+Na]+	502.23125	227.3
[M-H]-	478.23475	220.4
[M+NH4]+	497.27585	232.1
[M+K]+	518.20519	220.4
[M+H-H2O]+	462.23929	213.0
[M+HCOO]-	524.24023	224.7
[M+CH3COO]-	538.25588	239.8
[M+Na-2H]-	500.21670	213.2
[M]+	479.24148	221.3
[M]-	479.24258	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24931

219.8

[M+Na]+

502.23125

227.3

[M-H]-

478.23475

220.4

[M+NH4]+

497.27585

232.1

[M+K]+

518.20519

220.4

[M+H-H2O]+

462.23929

213.0

[M+HCOO]-

524.24023

224.7

[M+CH3COO]-

538.25588

239.8

[M+Na-2H]-

500.21670

213.2

[M]+

479.24148

221.3

[M]-

479.24258

221.3

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

Fumitremorgin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe