CID 449517

Trypanothion

Structural Information

Molecular Formula
C27H49N9O10S2
SMILES
C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
InChIKey
PHDOXVGRXXAYEB-VJANTYMQSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propylamino]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

474
References

391
Patents

723.3044 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.31168 258.8
[M+Na]+ 746.29362 257.5
[M-H]- 722.29712 260.7
[M+NH4]+ 741.33822 261.3
[M+K]+ 762.26756 256.5
[M+H-H2O]+ 706.30166 241.6
[M+HCOO]- 768.30260 261.9
[M+CH3COO]- 782.31825 296.7
[M+Na-2H]- 744.27907 297.3
[M]+ 723.30385 297.2
[M]- 723.30495 297.2
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

patents stripe