CID 5274912

Chembl434474

Structural Information

Molecular Formula
C43H66N10O15
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)NC(=O)C
InChI
InChI=1S/C43H66N10O15/c1-19(2)14-30(43(67)68)51-40(64)29(17-33(58)59)49-39(63)28(16-31(44)56)50-41(65)34(20(3)4)53-42(66)35(21(5)6)52-37(61)23(8)46-32(57)18-45-36(60)22(7)47-38(62)27(48-24(9)54)15-25-10-12-26(55)13-11-25/h10-13,19-23,27-30,34-35,55H,14-18H2,1-9H3,(H2,44,56)(H,45,60)(H,46,57)(H,47,62)(H,48,54)(H,49,63)(H,50,65)(H,51,64)(H,52,61)(H,53,66)(H,58,59)(H,67,68)/t22-,23-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
QLIRUYCHLNQTRS-HWGWDCSQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

962.4709 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.47818 309.0
[M+Na]+ 985.46012 299.0
[M-H]- 961.46362 318.0
[M+NH4]+ 980.50472 309.4
[M+K]+ 1001.4341 297.1
[M+H-H2O]+ 945.46816 283.9
[M+HCOO]- 1007.4691 308.7
[M+CH3COO]- 1021.4848 310.1
[M+Na-2H]- 983.44557 353.4
[M]+ 962.47035 342.0
[M]- 962.47145 342.0
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.