PubChemLite - Cremimycin (C35H53NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCC1CC(=O)CCCC(CC(=O)C2=C(C(CC2/C=C(/C=C/C=C/C(=O)N1)\C)OC3CC(C(C(O3)C)O)OC)O)O

InChI

InChI=1S/C35H53NO9/c1-5-6-7-8-13-25-19-26(37)14-11-15-27(38)20-28(39)33-24(17-22(2)12-9-10-16-31(40)36-25)18-30(35(33)42)45-32-21-29(43-4)34(41)23(3)44-32/h9-10,12,16-17,23-25,27,29-30,32,34,38,41-42H,5-8,11,13-15,18-21H2,1-4H3,(H,36,40)/b12-9+,16-10+,22-17+

InChIKey

RUOAKWFUWPYANU-ZXGAWBIVSA-N

Compound name

(2E,4E,6E)-10-hexyl-16,20-dihydroxy-21-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-9-azabicyclo[17.3.0]docosa-2,4,6,19-tetraene-8,12,18-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]+	632.37928	250.6
[M+Na]+	654.36122	250.2
[M-H]-	630.36472	251.0
[M+NH4]+	649.40582	246.4
[M+K]+	670.33516	247.7
[M+H-H2O]+	614.36926	247.2
[M+HCOO]-	676.37020	251.4
[M+CH3COO]-	690.38585	254.5
[M+Na-2H]-	652.34667	237.3
[M]+	631.37145	244.7
[M]-	631.37255	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.37928

250.6

[M+Na]+

654.36122

250.2

[M-H]-

630.36472

251.0

[M+NH4]+

649.40582

246.4

[M+K]+

670.33516

247.7

[M+H-H2O]+

614.36926

247.2

[M+HCOO]-

676.37020

251.4

[M+CH3COO]-

690.38585

254.5

[M+Na-2H]-

652.34667

237.3

[M]+

631.37145

244.7

[M]-

631.37255

244.7

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

Cremimycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe