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 308.0
[M+Na]+ 1124.4727 303.7
[M-H]- 1100.4762 308.5
[M+NH4]+ 1119.5173 308.1
[M+K]+ 1140.4467 311.4
[M+H-H2O]+ 1084.4808 286.9
[M+HCOO]- 1146.4817 307.2
[M+CH3COO]- 1160.4974 308.7
[M+Na-2H]- 1122.4582 324.6
[M]+ 1101.4830 332.0
[M]- 1101.4840 332.0
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.