PubChemLite - Desmethyldescarbamoylnovobiocin(1-) (C29H33NO10)

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)O)O)O

InChI

InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1

InChIKey

ZCIRPBAEIIAERP-ZJTSJXPUSA-N

Compound name

4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-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]+	556.21773	235.1
[M+Na]+	578.19967	240.3
[M-H]-	554.20317	241.1
[M+NH4]+	573.24427	236.4
[M+K]+	594.17361	240.8
[M+H-H2O]+	538.20771	225.7
[M+HCOO]-	600.20865	241.9
[M+CH3COO]-	614.22430	254.0
[M+Na-2H]-	576.18512	230.8
[M]+	555.20990	239.0
[M]-	555.21100	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.21773

235.1

[M+Na]+

578.19967

240.3

[M-H]-

554.20317

241.1

[M+NH4]+

573.24427

236.4

[M+K]+

594.17361

240.8

[M+H-H2O]+

538.20771

225.7

[M+HCOO]-

600.20865

241.9

[M+CH3COO]-

614.22430

254.0

[M+Na-2H]-

576.18512

230.8

[M]+

555.20990

239.0

[M]-

555.21100

239.0

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

Desmethyldescarbamoylnovobiocin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe