CID 491581

Schembl13707703

Structural Information

Molecular Formula
C34H52N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCNCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H52N6O9/c1-6-10-24(29(42)32(45)36-18-26(41)39-28(33(46)47)22-11-8-7-9-12-22)37-30(43)25(17-20(2)3)38-31(44)27(23-13-15-35-16-14-23)40-34(48)49-19-21(4)5/h7-9,11-12,20-21,23-25,27-28,35H,6,10,13-19H2,1-5H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,27-,28-/m0/s1
InChIKey
AAUYAHOZAWALLQ-ILXHYJSTSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(2S)-2-(2-methylpropoxycarbonylamino)-2-piperidin-4-ylacetyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

688.3796 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.38688 254.3
[M+Na]+ 711.36882 252.6
[M-H]- 687.37232 256.0
[M+NH4]+ 706.41342 255.9
[M+K]+ 727.34276 246.1
[M+H-H2O]+ 671.37686 231.7
[M+HCOO]- 733.37780 256.9
[M+CH3COO]- 747.39345 287.7
[M+Na-2H]- 709.35427 286.5
[M]+ 688.37905 288.8
[M]- 688.38015 288.8
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

patents stripe