PubChemLite - Tolypomycin r (C43H56N2O14)

Structural Information

Molecular Formula

SMILES

CC1C(/C=C\OC2(C(=O)C3=C(O2)C(=C(C4=C(C(=CC(=C43)NC5CCC(OC5C)O)NC(=O)/C(=C\C(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)/C)O)O)C)C)OC

InChI

InChI=1S/C43H56N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,44,48-52H,10-11,15H2,1-9H3,(H,45,54)/b13-12-,17-14-

InChIKey

RUJHPEIRGYGPOM-WVPYDLLPSA-N

Compound name

[(9Z,22Z)-2,15,17,30-tetrahydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24-trioxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(30),2,4,9,22,26,28-heptaen-13-yl] acetate

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]+	825.38045	260.1
[M+Na]+	847.36239	267.3
[M-H]-	823.36589	256.5
[M+NH4]+	842.40699	261.5
[M+K]+	863.33633	255.4
[M+H-H2O]+	807.37043	246.9
[M+HCOO]-	869.37137	262.9
[M+CH3COO]-	883.38702	265.7
[M+Na-2H]-	845.34784	268.8
[M]+	824.37262	271.0
[M]-	824.37372	271.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.38045

260.1

[M+Na]+

847.36239

267.3

[M-H]-

823.36589

256.5

[M+NH4]+

842.40699

261.5

[M+K]+

863.33633

255.4

[M+H-H2O]+

807.37043

246.9

[M+HCOO]-

869.37137

262.9

[M+CH3COO]-

883.38702

265.7

[M+Na-2H]-

845.34784

268.8

[M]+

824.37262

271.0

[M]-

824.37372

271.0

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

Tolypomycin r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe