CID 14476972

Azinomycin b

Structural Information

Molecular Formula
C31H33N3O11
SMILES
CC1=C2C=C(C=C(C2=CC=C1)C(=O)O[C@H](C(=O)N/C(=C/3\[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)N/C(=C\O)/C(=O)C)[C@@]5(CO5)C)OC
InChI
InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1
InChIKey
QIKVYJOCQXXRSJ-PKDLRSQSSA-N
Compound name
[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

418
Patents

623.2115 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.21878 223.9
[M+Na]+ 646.20072 224.7
[M-H]- 622.20422 229.8
[M+NH4]+ 641.24532 217.3
[M+K]+ 662.17466 223.4
[M+H-H2O]+ 606.20876 222.6
[M+HCOO]- 668.20970 229.2
[M+CH3COO]- 682.22535 266.4
[M+Na-2H]- 644.18617 237.2
[M]+ 623.21095 236.2
[M]- 623.21205 236.2
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