CID 16186198

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

Structural Information

Molecular Formula
C54H63N21O11
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=N3)C(=O)NC4=CN(C(=C4)C(=O)OC)C)C)C)NC(=O)CCCNC(=O)C5=NC(=CN5C)NC(=O)C6=CC(=CN6C)NC(=O)C7=CC(=CN7C)NC(=O)C8=NC(=CN8C)NC(=O)CCCN
InChI
InChI=1S/C54H63N21O11/c1-68-21-29(16-34(68)47(78)58-30-17-37(71(4)22-30)50(81)67-41-28-75(8)46(65-41)53(84)61-33-20-38(54(85)86-9)72(5)25-33)57-42(76)13-11-15-56-51(82)44-64-40(27-73(44)6)66-49(80)36-18-31(23-70(36)3)59-48(79)35-19-32(24-69(35)2)60-52(83)45-63-39(26-74(45)7)62-43(77)12-10-14-55/h16-28H,10-15,55H2,1-9H3,(H,56,82)(H,57,76)(H,58,78)(H,59,79)(H,60,83)(H,61,84)(H,62,77)(H,66,80)(H,67,81)
InChIKey
RAAVTCWZMQVFCZ-UHFFFAOYSA-N
Compound name
methyl 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-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

1181.5016 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.5089 316.9
[M+Na]+ 1204.4908 323.6
[M-H]- 1180.4943 315.8
[M+NH4]+ 1199.5354 319.7
[M+K]+ 1220.4648 325.7
[M+H-H2O]+ 1164.4989 295.7
[M+HCOO]- 1226.4998 318.0
[M+CH3COO]- 1240.5155 318.6
[M+Na-2H]- 1202.4763 315.9
[M]+ 1181.5011 353.8
[M]- 1181.5021 353.8
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.