CID 5486692

65144-34-5

Structural Information

Molecular Formula
C22H35ClN4O7
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl)NC(=O)CCC(=O)OC
InChI
InChI=1S/C22H35ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-15,19H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)/t13-,14-,15-,19-/m0/s1
InChIKey
PJGDFLJMBAYGGC-XLPNERPQSA-N
Compound name
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

276
Patents

502.21942 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.22670 217.6
[M+Na]+ 525.20864 215.4
[M-H]- 501.21214 234.3
[M+NH4]+ 520.25324 237.0
[M+K]+ 541.18258 216.3
[M+H-H2O]+ 485.21668 211.2
[M+HCOO]- 547.21762 215.0
[M+CH3COO]- 561.23327 248.7
[M+Na-2H]- 523.19409 206.1
[M]+ 502.21887 217.4
[M]- 502.21997 217.4
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.