CID 3079155

124486-08-4

Structural Information

Molecular Formula
C26H30F3N6O7S2
SMILES
CC1=C(C=C[N+](=C1CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)OC
InChI
InChI=1S/C26H29F3N6O7S2/c1-13-19(12-44-43-11-18(23(39)31-10-22(37)38)32-21(36)6-4-15(30)24(40)41)35(8-7-20(13)42-2)25-33-16-5-3-14(26(27,28)29)9-17(16)34-25/h3,5,7-9,15,18H,4,6,10-12,30H2,1-2H3,(H4-,31,32,33,34,36,37,38,39,40,41)/p+1/t15-,18-/m0/s1
InChIKey
JJWMHSQMQYKYFS-YJBOKZPZSA-O
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]methyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

659.1569 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.16418 231.3
[M+Na]+ 682.14612 230.3
[M-H]- 658.14962 226.0
[M+NH4]+ 677.19072 226.8
[M+K]+ 698.12006 220.0
[M+H-H2O]+ 642.15416 223.9
[M+HCOO]- 704.15510 228.5
[M+CH3COO]- 718.17075 258.7
[M+Na-2H]- 680.13157 232.1
[M]+ 659.15635 231.4
[M]- 659.15745 231.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe