CID 168010395

Varlaxin 1046a

Structural Information

Molecular Formula
C48H66N6O18S
SMILES
CC[C@@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(=N)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)OC(=O)CC6=CC=C(C=C6)O)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C48H66N6O18S/c1-4-26(2)40(52-45(62)37(67-3)25-69-73(64,65)66)46(63)54-34-22-33(14-9-30(34)21-35(54)44(61)51-17-15-29-16-18-53(23-29)48(49)50)70-47-43(72-39(58)20-28-7-12-32(56)13-8-28)42(60)41(59)36(71-47)24-68-38(57)19-27-5-10-31(55)11-6-27/h5-8,10-13,16,26,30,33-37,40-43,47,55-56,59-60H,4,9,14-15,17-25H2,1-3H3,(H3,49,50)(H,51,61)(H,52,62)(H,64,65,66)/t26-,30+,33-,34+,35+,36-,37?,40-,41-,42+,43-,47+/m1/s1
InChIKey
XLWUTXGZKRJUAX-YSJAFXDJSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(2S,3aS,6R,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-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

1046.4154 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.4227 307.5
[M+Na]+ 1069.4046 308.4
[M-H]- 1045.4081 310.7
[M+NH4]+ 1064.4492 309.6
[M+K]+ 1085.3786 307.0
[M+H-H2O]+ 1029.4127 287.6
[M+HCOO]- 1091.4136 309.4
[M+CH3COO]- 1105.4293 311.3
[M+Na-2H]- 1067.3901 330.3
[M]+ 1046.4149 333.1
[M]- 1046.4159 333.1
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.