CID 5748227

Gr 122222x

Structural Information

Molecular Formula
C26H35N5O11S2
SMILES
CC1=C(C(=C(C=C1O)O)CS)C(=O)OC(=O)[C@H](C)N(C(=O)[C@H](C)N)C(=O)[C@H](C=S)NC(=O)[C@H](CO)NC(=O)[C@@H]2[C@@H](CCN2)O
InChI
InChI=1S/C26H35N5O11S2/c1-10-17(34)6-18(35)13(8-43)19(10)26(41)42-25(40)12(3)31(23(38)11(2)27)24(39)15(9-44)30-21(36)14(7-32)29-22(37)20-16(33)4-5-28-20/h6,9,11-12,14-16,20,28,32-35,43H,4-5,7-8,27H2,1-3H3,(H,29,37)(H,30,36)/t11-,12-,14-,15-,16+,20-/m0/s1
InChIKey
NKIYYTUDHBVJTH-UBOLUKANSA-N
Compound name
[(2S)-2-[[(2S)-2-aminopropanoyl]-[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylidenepropanoyl]amino]propanoyl] 3,5-dihydroxy-2-methyl-6-(sulfanylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

657.1774 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.18468 238.7
[M+Na]+ 680.16662 245.4
[M+NH4]+ 675.21122 243.7
[M+K]+ 696.14056 239.2
[M-H]- 656.17012 236.6
[M+Na-2H]- 678.15207 261.9
[M]+ 657.17685 241.8
[M]- 657.17795 241.8
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