CID 168010271

Varlaxin 740

Structural Information

Molecular Formula
C29H52N6O14S
SMILES
CC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C29H52N6O14S/c1-14(2)21(34-26(41)20(46-3)13-47-50(43,44)45)27(42)35-17-11-16(48-28-24(39)23(38)22(37)19(12-36)49-28)7-6-15(17)10-18(35)25(40)32-8-4-5-9-33-29(30)31/h14-24,28,36-39H,4-13H2,1-3H3,(H,32,40)(H,34,41)(H4,30,31,33)(H,43,44,45)
InChIKey
FLXAZZYFDDKSRB-UHFFFAOYSA-N
Compound name
[3-[[1-[2-[4-(diaminomethylideneamino)butylcarbamoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.32623 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.33351 255.7
[M+Na]+ 763.31545 254.0
[M-H]- 739.31895 253.7
[M+NH4]+ 758.36005 256.2
[M+K]+ 779.28939 255.6
[M+H-H2O]+ 723.32349 239.9
[M+HCOO]- 785.32443 257.2
[M+CH3COO]- 799.34008 260.6
[M+Na-2H]- 761.30090 282.7
[M]+ 740.32568 273.7
[M]- 740.32678 273.7
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.