CID 171990379

(2s)-2-[[(3s,9s,12s,15r)-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C44H57N7O9
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C44H57N7O9/c1-28(2)38-41(56)47-35(24-20-29-12-6-4-7-13-29)42(57)51(3)27-37(53)46-34(23-19-30-17-21-32(52)22-18-30)39(54)45-25-11-10-16-33(40(55)50-38)48-44(60)49-36(43(58)59)26-31-14-8-5-9-15-31/h4-9,12-15,17-18,21-22,28,33-36,38,52H,10-11,16,19-20,23-27H2,1-3H3,(H,45,54)(H,46,53)(H,47,56)(H,50,55)(H,58,59)(H2,48,49,60)/t33-,34+,35+,36+,38+/m1/s1
InChIKey
OEDAYEZAGQXCIT-BEJGRMFCSA-N
Compound name
(2S)-2-[[(3S,9S,12S,15R)-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.42175 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.42903 283.4
[M+Na]+ 850.41097 287.7
[M-H]- 826.41447 275.3
[M+NH4]+ 845.45557 281.7
[M+K]+ 866.38491 265.9
[M+H-H2O]+ 810.41901 250.3
[M+HCOO]- 872.41995 282.4
[M+CH3COO]- 886.43560 285.1
[M+Na-2H]- 848.39642 293.4
[M]+ 827.42120 301.0
[M]- 827.42230 301.0
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.