CID 71297178

Competence and sporulation factor

Structural Information

Molecular Formula
C22H40N8O9S
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C22H40N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,31H,3-10,23H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)(H4,24,25,26)/t11-,12+,13+,14+,17+/m1/s1
InChIKey
UADFBAYKKYBIBS-RVFOSREFSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

592.2639 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.27118 235.8
[M+Na]+ 615.25312 233.9
[M-H]- 591.25662 237.2
[M+NH4]+ 610.29772 238.0
[M+K]+ 631.22706 233.6
[M+H-H2O]+ 575.26116 218.0
[M+HCOO]- 637.26210 239.2
[M+CH3COO]- 651.27775 276.2
[M+Na-2H]- 613.23857 273.4
[M]+ 592.26335 271.8
[M]- 592.26445 271.8
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