PubChemLite - Surgumycin (C36H60O11)

Structural Information

Molecular Formula

SMILES

CC1C(CC=CC=CC=CC=CC=CC(=O)OC(C(C(CC(CC(C(CCC(CC(CC(CC1O)O)O)O)O)O)O)O)C)C(C)C)O

InChI

InChI=1S/C36H60O11/c1-23(2)36-25(4)33(44)21-29(40)22-34(45)31(42)17-16-26(37)18-27(38)19-28(39)20-32(43)24(3)30(41)14-12-10-8-6-5-7-9-11-13-15-35(46)47-36/h5-13,15,23-34,36-45H,14,16-22H2,1-4H3

InChIKey

BFUTYTCDHCOXGG-UHFFFAOYSA-N

Compound name

14,16,18,20,22,25,26,28,30-nonahydroxy-15,31-dimethyl-32-propan-2-yl-1-oxacyclodotriaconta-3,5,7,9,11-pentaen-2-one

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]+	669.42088	260.1
[M+Na]+	691.40282	266.0
[M-H]-	667.40632	255.9
[M+NH4]+	686.44742	259.8
[M+K]+	707.37676	248.7
[M+H-H2O]+	651.41086	229.6
[M+HCOO]-	713.41180	261.2
[M+CH3COO]-	727.42745	247.6
[M+Na-2H]-	689.38827	278.5
[M]+	668.41305	267.1
[M]-	668.41415	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.42088

260.1

[M+Na]+

691.40282

266.0

[M-H]-

667.40632

255.9

[M+NH4]+

686.44742

259.8

[M+K]+

707.37676

248.7

[M+H-H2O]+

651.41086

229.6

[M+HCOO]-

713.41180

261.2

[M+CH3COO]-

727.42745

247.6

[M+Na-2H]-

689.38827

278.5

[M]+

668.41305

267.1

[M]-

668.41415

267.1

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

Surgumycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe