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]+ 741.333506 255.7
[M+Na]+ 763.315448 254.0
[M-H]- 739.318954 253.7
[M+NH4]+ 758.360053 256.2
[M+K]+ 779.289388 255.6
[M+H-H2O]+ 723.323490 239.9
[M+HCOO]- 785.324431 257.2
[M+CH3COO]- 799.340081 260.6
[M+Na-2H]- 761.300896 282.7
[M]+ 740.32568142 273.7
[M]- 740.32677858 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.