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

2355
References

19413
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

literature stripe

Patent stripe

patents stripe