CID 15959165

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

Structural Information

Molecular Formula
C28H34N10O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)OC)C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NC(=CN4C)NC(=O)CCCN
InChI
InChI=1S/C28H34N10O6/c1-35-12-16(9-19(35)26(41)31-18-11-21(28(43)44-5)37(3)14-18)30-25(40)20-10-17(13-36(20)2)32-27(42)24-34-22(15-38(24)4)33-23(39)7-6-8-29/h9-15H,6-8,29H2,1-5H3,(H,30,40)(H,31,41)(H,32,42)(H,33,39)
InChIKey
XZTXOSQKCDRFDH-UHFFFAOYSA-N
Compound name
methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.2663 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.27358 239.0
[M+Na]+ 629.25552 246.1
[M-H]- 605.25902 237.2
[M+NH4]+ 624.30012 242.1
[M+K]+ 645.22946 246.0
[M+H-H2O]+ 589.26356 218.9
[M+HCOO]- 651.26450 243.1
[M+CH3COO]- 665.28015 272.2
[M+Na-2H]- 627.24097 243.2
[M]+ 606.26575 267.6
[M]- 606.26685 267.6
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.