CID 168010261

Varlaxin 778

Structural Information

Molecular Formula
C32H54N6O14S
SMILES
CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCC3=CCN(C3)C(=N)N)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C32H54N6O14S/c1-4-16(2)24(36-29(44)23(49-3)15-50-53(46,47)48)30(45)38-20-12-19(51-31-27(42)26(41)25(40)22(14-39)52-31)6-5-18(20)11-21(38)28(43)35-9-7-17-8-10-37(13-17)32(33)34/h8,16,18-27,31,39-42H,4-7,9-15H2,1-3H3,(H3,33,34)(H,35,43)(H,36,44)(H,46,47,48)
InChIKey
DKQPYCNBGRHUCG-UHFFFAOYSA-N
Compound name
[3-[[1-[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-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-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.34186 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.34914 261.7
[M+Na]+ 801.33108 261.1
[M-H]- 777.33458 260.0
[M+NH4]+ 796.37568 262.5
[M+K]+ 817.30502 263.8
[M+H-H2O]+ 761.33912 244.8
[M+HCOO]- 823.34006 263.3
[M+CH3COO]- 837.35571 266.4
[M+Na-2H]- 799.31653 281.6
[M]+ 778.34131 279.2
[M]- 778.34241 279.2
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.