CID 6320489

Chembl351165

Structural Information

Molecular Formula
C43H66N10O14
SMILES
C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C43H66N10O14/c1-20(2)15-29(43(66)67)50-39(62)28(18-33(57)58)48-38(61)27(17-31(45)55)49-41(64)34(21(3)4)52-42(65)35(22(5)6)51-40(63)30-9-8-14-53(30)32(56)19-46-36(59)23(7)47-37(60)26(44)16-24-10-12-25(54)13-11-24/h10-13,20-23,26-30,34-35,54H,8-9,14-19,44H2,1-7H3,(H2,45,55)(H,46,59)(H,47,60)(H,48,61)(H,49,64)(H,50,62)(H,51,63)(H,52,65)(H,57,58)(H,66,67)/t23-,26-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
WCZQZUFNUUPDEL-PZVXROTRSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

946.476 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.48328 305.5
[M+Na]+ 969.46522 297.1
[M-H]- 945.46872 313.1
[M+NH4]+ 964.50982 306.2
[M+K]+ 985.43916 297.5
[M+H-H2O]+ 929.47326 279.8
[M+HCOO]- 991.47420 305.5
[M+CH3COO]- 1005.4899 307.1
[M+Na-2H]- 967.45067 344.3
[M]+ 946.47545 339.9
[M]- 946.47655 339.9
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.