CID 17787981

Refchem:1092870

Structural Information

Molecular Formula
C29H41N7O9
SMILES
C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O
InChI
InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)
InChIKey
HZWWPUTXBJEENE-UHFFFAOYSA-N
Compound name
5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3246
References

4131
Patents

631.2966 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.30388 241.0
[M+Na]+ 654.28582 240.6
[M-H]- 630.28932 241.2
[M+NH4]+ 649.33042 242.6
[M+K]+ 670.25976 242.6
[M+H-H2O]+ 614.29386 218.9
[M+HCOO]- 676.29480 243.7
[M+CH3COO]- 690.31045 275.7
[M+Na-2H]- 652.27127 262.5
[M]+ 631.29605 268.9
[M]- 631.29715 268.9
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.