CID 3010534

{3-[(2-{3-methyl-2-[3-methyl-2-(5-1h-tetrazol-5-yl-pentanoylamino)-butyrylamino]-butyryl}-octahydro-cyclopenta[c]pyrrole-1-carbonyl)-amino]-2-oxo-hexanoylamino}-acetic acid

Structural Information

Molecular Formula
C32H51N9O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)O)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC3=NNN=N3
InChI
InChI=1S/C32H51N9O8/c1-6-10-21(28(45)31(48)33-15-24(43)44)34-30(47)27-20-12-9-11-19(20)16-41(27)32(49)26(18(4)5)36-29(46)25(17(2)3)35-23(42)14-8-7-13-22-37-39-40-38-22/h17-21,25-27H,6-16H2,1-5H3,(H,33,48)(H,34,47)(H,35,42)(H,36,46)(H,43,44)(H,37,38,39,40)/t19?,20?,21?,25-,26-,27-/m0/s1
InChIKey
LPFSBKQQHSXLLJ-AXRMTBJISA-N
Compound name
2-[[3-[[(3S)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.38605 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.39333 247.0
[M+Na]+ 712.37527 245.7
[M-H]- 688.37877 244.2
[M+NH4]+ 707.41987 247.1
[M+K]+ 728.34921 245.3
[M+H-H2O]+ 672.38331 224.5
[M+HCOO]- 734.38425 248.0
[M+CH3COO]- 748.39990 282.6
[M+Na-2H]- 710.36072 256.2
[M]+ 689.38550 273.1
[M]- 689.38660 273.1
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.