CID 515340

Chembl2079667

Structural Information

Molecular Formula
C41H64N10O14
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)O)N
InChI
InChI=1S/C41H64N10O14/c1-18(2)13-28(41(64)65)49-38(61)27(16-31(55)56)47-37(60)26(15-29(43)53)48-39(62)32(19(3)4)51-40(63)33(20(5)6)50-35(58)22(8)45-30(54)17-44-34(57)21(7)46-36(59)25(42)14-23-9-11-24(52)12-10-23/h9-12,18-22,25-28,32-33,52H,13-17,42H2,1-8H3,(H2,43,53)(H,44,57)(H,45,54)(H,46,59)(H,47,60)(H,48,62)(H,49,61)(H,50,58)(H,51,63)(H,55,56)(H,64,65)/t21-,22+,25+,26+,27+,28+,32+,33+/m1/s1
InChIKey
FXXZRFUMSFDETL-GMGKCLIBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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

7
References

39
Patents

920.4603 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.46758 302.0
[M+Na]+ 943.44952 292.9
[M-H]- 919.45302 310.3
[M+NH4]+ 938.49412 302.7
[M+K]+ 959.42346 291.6
[M+H-H2O]+ 903.45756 277.4
[M+HCOO]- 965.45850 302.1
[M+CH3COO]- 979.47415 303.7
[M+Na-2H]- 941.43497 346.4
[M]+ 920.45975 336.5
[M]- 920.46085 336.5
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.