CID 49867663

Chlorodysinosin

Structural Information

Molecular Formula
C26H43ClN6O10S
SMILES
CC(C)[C@H]([C@H](C(=O)N1[C@H]2C[C@@H]([C@H](C[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)Cl
InChI
InChI=1S/C26H43ClN6O10S/c1-13(2)21(27)22(31-24(37)20(42-3)12-43-44(39,40)41)25(38)33-16-10-19(35)18(34)9-15(16)8-17(33)23(36)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-35H,4,6-12H2,1-3H3,(H3,28,29)(H,30,36)(H,31,37)(H,39,40,41)/t15-,16+,17+,18+,19+,20-,21-,22-/m1/s1
InChIKey
BVKDJAALSHFQTE-WNZJUFNWSA-N
Compound name
[(2R)-3-[[(2S,3R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-chloro-4-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

666.245 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.25228 222.3
[M+Na]+ 689.23422 224.4
[M-H]- 665.23772 221.7
[M+NH4]+ 684.27882 224.4
[M+K]+ 705.20816 224.4
[M+H-H2O]+ 649.24226 204.3
[M+HCOO]- 711.24320 226.1
[M+CH3COO]- 725.25885 273.1
[M+Na-2H]- 687.21967 242.7
[M]+ 666.24445 246.2
[M]- 666.24555 246.2
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.