CID 54675769

Novobiocin

Structural Information

Molecular Formula
C31H36N2O11
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)OC(=O)N)O
InChI
InChI=1S/C31H36N2O11/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/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
InChIKey
YJQPYGGHQPGBLI-KGSXXDOSSA-N
Compound name
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

2352
References

18687
Patents

612.23193 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.23921 248.4
[M+Na]+ 635.22115 246.2
[M-H]- 611.22465 240.7
[M+NH4]+ 630.26575 244.0
[M+K]+ 651.19509 255.0
[M+H-H2O]+ 595.22919 238.1
[M+HCOO]- 657.23013 245.8
[M+CH3COO]- 671.24578 270.9
[M+Na-2H]- 633.20660 269.0
[M]+ 612.23138 262.7
[M]- 612.23248 262.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.