CID 3012185

Chembl5281354

Structural Information

Molecular Formula
C49H76N8O9S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C49H76N8O9S/c1-4-33(2)44(48(64)55-38(45(52)61)30-35-24-26-36(50)27-25-35)57-46(62)37(28-29-67-3)53-42(59)22-18-13-11-9-7-5-6-8-10-12-14-19-23-43(60)54-39(32-41(51)58)47(63)56-40(49(65)66)31-34-20-16-15-17-21-34/h15-17,20-21,24-27,33,37-40,44H,4-14,18-19,22-23,28-32,50H2,1-3H3,(H2,51,58)(H2,52,61)(H,53,59)(H,54,60)(H,55,64)(H,56,63)(H,57,62)(H,65,66)/t33?,37-,38-,39-,40-,44-/m0/s1
InChIKey
OMQPDELHLZKAOZ-DEWPOFALSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

952.5456 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.55288 311.9
[M+Na]+ 975.53482 312.5
[M-H]- 951.53832 317.7
[M+NH4]+ 970.57942 315.6
[M+K]+ 991.50876 306.5
[M+H-H2O]+ 935.54286 289.3
[M+HCOO]- 997.54380 315.1
[M+CH3COO]- 1011.5595 340.1
[M+Na-2H]- 973.52027 352.5
[M]+ 952.54505 359.1
[M]- 952.54615 359.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.