CID 3382468

118896-98-3

Structural Information

Molecular Formula
C46H75N11O16S2
SMILES
C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)NC(=O)CN(CCN(CCN(CC(=O)NC(CCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)C(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)N2
InChI
InChI=1S/C46H75N11O16S2/c58-34(13-3-1-11-32-41-30(26-74-32)51-45(72)53-41)47-15-7-5-9-28(43(68)69)49-36(60)21-56(24-39(64)65)19-17-55(23-38(62)63)18-20-57(25-40(66)67)22-37(61)50-29(44(70)71)10-6-8-16-48-35(59)14-4-2-12-33-42-31(27-75-33)52-46(73)54-42/h28-33,41-42H,1-27H2,(H,47,58)(H,48,59)(H,49,60)(H,50,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H2,51,53,72)(H2,52,54,73)
InChIKey
LKGHKLSIBPOASY-UHFFFAOYSA-N
Compound name
2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[1-carboxy-5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1101.4835 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.4908 320.5
[M+Na]+ 1124.4727 330.8
[M+NH4]+ 1119.5173 329.0
[M+K]+ 1140.4467 319.7
[M-H]- 1100.4762 323.6
[M+Na-2H]- 1122.4582 335.7
[M]+ 1101.4830 328.3
[M]- 1101.4840 328.3
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

No patent data available for this compound.