CID 6320478

Chembl162403

Structural Information

Molecular Formula
C42H66N10O14
SMILES
C[C@@H](C(=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)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)OC)N
InChI
InChI=1S/C42H66N10O14/c1-19(2)14-29(42(64)65)50-39(61)28(17-32(55)56)48-38(60)27(16-30(44)53)49-40(62)33(20(3)4)52-41(63)34(21(5)6)51-36(58)23(8)46-31(54)18-45-35(57)22(7)47-37(59)26(43)15-24-10-12-25(66-9)13-11-24/h10-13,19-23,26-29,33-34H,14-18,43H2,1-9H3,(H2,44,53)(H,45,57)(H,46,54)(H,47,59)(H,48,60)(H,49,62)(H,50,61)(H,51,58)(H,52,63)(H,55,56)(H,64,65)/t22-,23-,26-,27-,28-,29-,33-,34-/m0/s1
InChIKey
PPAXQCQFJNDCMF-DDCPONGBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]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

934.476 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.48328 305.3
[M+Na]+ 957.46522 296.5
[M-H]- 933.46872 313.8
[M+NH4]+ 952.50982 306.2
[M+K]+ 973.43916 294.4
[M+H-H2O]+ 917.47326 280.8
[M+HCOO]- 979.47420 305.5
[M+CH3COO]- 993.48985 307.1
[M+Na-2H]- 955.45067 349.8
[M]+ 934.47545 340.8
[M]- 934.47655 340.8
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.