PubChemLite - Descarbamoylnovobiocin(1-) (C30H35NO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/t23-,24+,26+,29+/m0/s1

InChIKey

UZHGFJZFJRMSOS-NANZAVOOSA-N

Compound name

N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

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]+	570.23338	238.6
[M+Na]+	592.21532	243.7
[M-H]-	568.21882	245.6
[M+NH4]+	587.25992	240.0
[M+K]+	608.18926	244.7
[M+H-H2O]+	552.22336	228.8
[M+HCOO]-	614.22430	246.5
[M+CH3COO]-	628.23995	258.3
[M+Na-2H]-	590.20077	234.2
[M]+	569.22555	244.4
[M]-	569.22665	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.23338

238.6

[M+Na]+

592.21532

243.7

[M-H]-

568.21882

245.6

[M+NH4]+

587.25992

240.0

[M+K]+

608.18926

244.7

[M+H-H2O]+

552.22336

228.8

[M+HCOO]-

614.22430

246.5

[M+CH3COO]-

628.23995

258.3

[M+Na-2H]-

590.20077

234.2

[M]+

569.22555

244.4

[M]-

569.22665

244.4

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

Descarbamoylnovobiocin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe