CID 6445432

Maridomycin vi

Structural Information

Molecular Formula
C39H63NO16
SMILES
CC1CC(C(C(C(CC(=O)OC(CC2C(O2)/C=C/C1O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)C)(C)O)N(C)C)O)CC=O
InChI
InChI=1S/C39H63NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25-29,31-38,44,46-47H,13,15-18H2,1-10H3/b12-11+
InChIKey
DNROANSVCXNNHI-VAWYXSNFSA-N
Compound name
[(14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

801.4147 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.42198 275.4
[M+Na]+ 824.40392 278.5
[M-H]- 800.40742 272.9
[M+NH4]+ 819.44852 275.6
[M+K]+ 840.37786 263.3
[M+H-H2O]+ 784.41196 259.0
[M+HCOO]- 846.41290 276.7
[M+CH3COO]- 860.42855 279.8
[M+Na-2H]- 822.38937 302.0
[M]+ 801.41415 282.4
[M]- 801.41525 282.4
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

patents stripe