CID 15959174

.gamma.-but-im-im-im-.gamma.-but-im-im-im-cooch2ch3

Structural Information

Molecular Formula
C40H50N20O9
SMILES
CCOC(=O)C1=NC(=CN1C)NC(=O)C2=NC(=CN2C)NC(=O)C3=NC(=CN3C)NC(=O)CCCNC(=O)C4=NC(=CN4C)NC(=O)C5=NC(=CN5C)NC(=O)C6=NC(=CN6C)NC(=O)CCCN
InChI
InChI=1S/C40H50N20O9/c1-8-69-40(68)34-50-26(20-60(34)7)54-39(67)33-49-25(19-59(33)6)53-37(65)31-46-22(16-57(31)4)44-28(62)12-10-14-42-35(63)29-47-23(17-55(29)2)51-38(66)32-48-24(18-58(32)5)52-36(64)30-45-21(15-56(30)3)43-27(61)11-9-13-41/h15-20H,8-14,41H2,1-7H3,(H,42,63)(H,43,61)(H,44,62)(H,51,66)(H,52,64)(H,53,65)(H,54,67)
InChIKey
SSAIRCTXERYDOJ-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.407 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.41428 285.7
[M+Na]+ 977.39622 290.4
[M-H]- 953.39972 278.1
[M+NH4]+ 972.44082 286.0
[M+K]+ 993.37016 288.5
[M+H-H2O]+ 937.40426 263.7
[M+HCOO]- 999.40520 285.4
[M+CH3COO]- 1013.4209 287.1
[M+Na-2H]- 975.38167 278.2
[M]+ 954.40645 315.9
[M]- 954.40755 315.9
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

No patent data available for this compound.