PubChemLite - Rubomycin h (C29H31NO12)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)OC)O

InChI

InChI=1S/C29H31NO12/c1-11-23(32)15(30-28(37)40-4)8-18(41-11)42-17-10-29(38,12(2)31)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(39-3)19(13)26(22)35/h5-7,11,15,17-18,23,32,34,36,38H,8-10H2,1-4H3,(H,30,37)

InChIKey

UREDLESXYCYDOH-UHFFFAOYSA-N

Compound name

methyl N-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate

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]+	586.19191	229.6
[M+Na]+	608.17385	233.0
[M-H]-	584.17735	233.0
[M+NH4]+	603.21845	232.8
[M+K]+	624.14779	235.3
[M+H-H2O]+	568.18189	220.7
[M+HCOO]-	630.18283	232.1
[M+CH3COO]-	644.19848	262.7
[M+Na-2H]-	606.15930	256.7
[M]+	585.18408	233.0
[M]-	585.18518	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.19191

229.6

[M+Na]+

608.17385

233.0

[M-H]-

584.17735

233.0

[M+NH4]+

603.21845

232.8

[M+K]+

624.14779

235.3

[M+H-H2O]+

568.18189

220.7

[M+HCOO]-

630.18283

232.1

[M+CH3COO]-

644.19848

262.7

[M+Na-2H]-

606.15930

256.7

[M]+

585.18408

233.0

[M]-

585.18518

233.0

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

Rubomycin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe