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]+ 967.434036 284.2
[M+Na]+ 989.415978 283.9
[M-H]- 965.419484 288.4
[M+NH4]+ 984.460583 287.4
[M+K]+ 1005.389918 282.9
[M+H-H2O]+ 949.424020 258.9
[M+HCOO]- 1011.424961 287.1
[M+CH3COO]- 1025.440611 289.2
[M+Na-2H]- 987.401426 321.7
[M]+ 966.42621142 330.7
[M]- 966.42730858 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.