CID 124224312

292141-31-2

Structural Information

Molecular Formula
C48H59ClN12O8
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCNCC(=N)N)NC(=O)CNC(=O)[C@@H](CC2=CC=CC=N2)NC(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)C
InChI
InChI=1S/C48H59ClN12O8/c1-28(43(52)64)56-47(68)40-11-7-21-61(40)48(69)36(18-20-53-26-41(50)51)58-42(63)27-55-44(65)39(25-35-10-5-6-19-54-35)60-46(67)38(23-30-13-16-34(49)17-14-30)59-45(66)37(57-29(2)62)24-31-12-15-32-8-3-4-9-33(32)22-31/h3-6,8-10,12-17,19,22,28,36-40,53H,7,11,18,20-21,23-27H2,1-2H3,(H3,50,51)(H2,52,64)(H,55,65)(H,56,68)(H,57,62)(H,58,63)(H,59,66)(H,60,67)/t28-,36+,37-,38-,39-,40+/m1/s1
InChIKey
SQZFZTQLQWMIJU-IHTBXIBASA-N
Compound name
(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]acetyl]amino]-4-[(2-amino-2-iminoethyl)amino]butanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.42676 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.43404 284.2
[M+Na]+ 989.41598 283.9
[M-H]- 965.41948 288.4
[M+NH4]+ 984.46058 287.4
[M+K]+ 1005.3899 282.9
[M+H-H2O]+ 949.42402 258.9
[M+HCOO]- 1011.4250 287.1
[M+CH3COO]- 1025.4406 289.2
[M+Na-2H]- 987.40143 321.7
[M]+ 966.42621 330.7
[M]- 966.42731 330.7
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.