PubChemLite - Ericamycin (C28H21NO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C4[C@@H]([C@H](C5=C(C4=C3O)C(=C6C(=C5)C=C(NC6=O)C)O)O)OC)O

InChI

InChI=1S/C28H21NO8/c1-9-4-5-12-19(21(9)30)23(32)14-8-15-18(26(35)20(14)22(12)31)17-13(24(33)27(15)37-3)7-11-6-10(2)29-28(36)16(11)25(17)34/h4-8,24,27,30,33-35H,1-3H3,(H,29,36)/t24-,27-/m0/s1

InChIKey

AYAYSZMHAWZBCX-IGKIAQTJSA-N

Compound name

(12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione

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]+	500.13398	221.8
[M+Na]+	522.11592	237.6
[M+NH4]+	517.16052	227.0
[M+K]+	538.08986	230.9
[M-H]-	498.11942	223.6
[M+Na-2H]-	520.10137	220.2
[M]+	499.12615	224.6
[M]-	499.12725	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.13398

221.8

[M+Na]+

522.11592

237.6

[M+NH4]+

517.16052

227.0

[M+K]+

538.08986

230.9

[M-H]-

498.11942

223.6

[M+Na-2H]-

520.10137

220.2

[M]+

499.12615

224.6

[M]-

499.12725

224.6

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

Ericamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe