CID 115098

Trypanothione

Structural Information

Molecular Formula
C27H47N9O10S2
SMILES
C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,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
LZMSXDHGHZKXJD-VJANTYMQSA-N
Compound name
(2S)-2-amino-5-[[(4R,23R)-4-[[(4S)-4-amino-4-carboxybutanoyl]amino]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentazacyclotetracos-23-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

205
References

763
Patents

721.28876 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.29604 252.0
[M+Na]+ 744.27798 257.7
[M+NH4]+ 739.32258 256.0
[M+K]+ 760.25192 252.4
[M-H]- 720.28148 248.6
[M+Na-2H]- 742.26343 271.2
[M]+ 721.28821 254.3
[M]- 721.28931 254.3
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