CID 15959166

.gamma.-but-im-py-im-py-cooch3

Structural Information

Molecular Formula
C27H33N11O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=C3)C(=O)OC)C)C)NC(=O)C4=NC(=CN4C)NC(=O)CCCN
InChI
InChI=1S/C27H33N11O6/c1-35-11-15(29-25(41)22-32-19(13-37(22)3)31-21(39)7-6-8-28)9-17(35)24(40)34-20-14-38(4)23(33-20)26(42)30-16-10-18(27(43)44-5)36(2)12-16/h9-14H,6-8,28H2,1-5H3,(H,29,41)(H,30,42)(H,31,39)(H,34,40)
InChIKey
JTRVHOUWSACUMO-UHFFFAOYSA-N
Compound name
methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.26154 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.26882 237.5
[M+Na]+ 630.25076 244.1
[M-H]- 606.25426 233.9
[M+NH4]+ 625.29536 239.8
[M+K]+ 646.22470 243.0
[M+H-H2O]+ 590.25880 217.1
[M+HCOO]- 652.25974 240.9
[M+CH3COO]- 666.27539 271.9
[M+Na-2H]- 628.23621 238.9
[M]+ 607.26099 264.8
[M]- 607.26209 264.8
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.