CID 168010365

Varlaxin 1022a

Structural Information

Molecular Formula
C46H66N6O18S
SMILES
CC[C@@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](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/C46H66N6O18S/c1-4-25(2)38(51-43(60)35(65-3)24-67-71(62,63)64)44(61)52-32-22-31(16-11-28(32)21-33(52)42(59)49-17-5-6-18-50-46(47)48)68-45-41(70-37(56)20-27-9-14-30(54)15-10-27)40(58)39(57)34(69-45)23-66-36(55)19-26-7-12-29(53)13-8-26/h7-10,12-15,25,28,31-35,38-41,45,53-54,57-58H,4-6,11,16-24H2,1-3H3,(H,49,59)(H,51,60)(H4,47,48,50)(H,62,63,64)/t25-,28+,31-,32+,33+,34-,35?,38-,39-,40+,41-,45+/m1/s1
InChIKey
SKCVDZKUXKKGHI-ZCNATBBXSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]-3-methylpentanoyl]-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

1022.4154 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.4227 308.6
[M+Na]+ 1045.4046 308.1
[M-H]- 1021.4081 311.6
[M+NH4]+ 1040.4492 310.4
[M+K]+ 1061.3786 305.6
[M+H-H2O]+ 1005.4127 289.5
[M+HCOO]- 1067.4136 310.2
[M+CH3COO]- 1081.4293 312.1
[M+Na-2H]- 1043.3901 338.0
[M]+ 1022.4149 333.9
[M]- 1022.4159 333.9
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.