PubChemLite - Dihydronovobiocin (C31H38N2O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O

InChI

InChI=1S/C31H38N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h9-14,23,25-26,29,34-36H,7-8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

InChIKey

JJYCENBZIMIWTM-KGSXXDOSSA-N

Compound name

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbutyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-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]+	615.25484	249.3
[M+Na]+	637.23678	247.9
[M-H]-	613.24028	242.2
[M+NH4]+	632.28138	245.6
[M+K]+	653.21072	256.1
[M+H-H2O]+	597.24482	238.9
[M+HCOO]-	659.24576	247.3
[M+CH3COO]-	673.26141	271.9
[M+Na-2H]-	635.22223	270.7
[M]+	614.24701	264.4
[M]-	614.24811	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.25484

249.3

[M+Na]+

637.23678

247.9

[M-H]-

613.24028

242.2

[M+NH4]+

632.28138

245.6

[M+K]+

653.21072

256.1

[M+H-H2O]+

597.24482

238.9

[M+HCOO]-

659.24576

247.3

[M+CH3COO]-

673.26141

271.9

[M+Na-2H]-

635.22223

270.7

[M]+

614.24701

264.4

[M]-

614.24811

264.4

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

Dihydronovobiocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe