CID 168010347

Varlaxin 1032a

Structural Information

Molecular Formula
C47H64N6O18S
SMILES
CC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCC3=CCN(C3)C(=N)N)OC4C(C(C(C(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/C47H64N6O18S/c1-25(2)39(51-44(61)36(66-3)24-68-72(63,64)65)45(62)53-33-21-32(13-8-29(33)20-34(53)43(60)50-16-14-28-15-17-52(22-28)47(48)49)69-46-42(71-38(57)19-27-6-11-31(55)12-7-27)41(59)40(58)35(70-46)23-67-37(56)18-26-4-9-30(54)10-5-26/h4-7,9-12,15,25,29,32-36,39-42,46,54-55,58-59H,8,13-14,16-24H2,1-3H3,(H3,48,49)(H,50,60)(H,51,61)(H,63,64,65)
InChIKey
QLYWEZIERNPRJD-UHFFFAOYSA-N
Compound name
[6-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-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

1032.3998 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.4071 304.8
[M+Na]+ 1055.3890 305.7
[M-H]- 1031.3925 308.1
[M+NH4]+ 1050.4336 307.0
[M+K]+ 1071.3630 304.4
[M+H-H2O]+ 1015.3971 285.0
[M+HCOO]- 1077.3980 306.8
[M+CH3COO]- 1091.4137 308.8
[M+Na-2H]- 1053.3745 327.5
[M]+ 1032.3993 330.5
[M]- 1032.4003 330.5
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.