CID 168010372

Varlaxin 1008a

Structural Information

Molecular Formula
C45H64N6O18S
SMILES
CC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OC3C(C(C(C(O3)COC(=O)CC4=CC=C(C=C4)O)O)O)OC(=O)CC5=CC=C(C=C5)O)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C45H64N6O18S/c1-24(2)37(50-42(59)34(64-3)23-66-70(61,62)63)43(60)51-31-21-30(15-10-27(31)20-32(51)41(58)48-16-4-5-17-49-45(46)47)67-44-40(69-36(55)19-26-8-13-29(53)14-9-26)39(57)38(56)33(68-44)22-65-35(54)18-25-6-11-28(52)12-7-25/h6-9,11-14,24,27,30-34,37-40,44,52-53,56-57H,4-5,10,15-23H2,1-3H3,(H,48,58)(H,50,59)(H4,46,47,49)(H,61,62,63)
InChIKey
UPUCQJHDYLIIJC-UHFFFAOYSA-N
Compound name
[6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[(2-methoxy-3-sulfooxypropanoyl)amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1008.3998 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.4071 305.9
[M+Na]+ 1031.3890 305.4
[M-H]- 1007.3925 308.9
[M+NH4]+ 1026.4336 307.7
[M+K]+ 1047.3630 303.0
[M+H-H2O]+ 991.39706 286.8
[M+HCOO]- 1053.3980 307.5
[M+CH3COO]- 1067.4137 309.6
[M+Na-2H]- 1029.3745 335.2
[M]+ 1008.3993 331.2
[M]- 1008.4003 331.2
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

No patent data available for this compound.