CID 15954098

Chembl71913

Structural Information

Molecular Formula
C40H52N6O9
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C)O
InChI
InChI=1S/C40H52N6O9/c1-22(2)33(36(41)51)45-38(53)32(21-27-13-17-29(49)18-14-27)44-40(55)35(50)30(19-25-9-7-6-8-10-25)43-39(54)34(23(3)4)46-37(52)31(42-24(5)47)20-26-11-15-28(48)16-12-26/h6-18,22-23,30-35,48-50H,19-21H2,1-5H3,(H2,41,51)(H,42,47)(H,43,54)(H,44,55)(H,45,53)(H,46,52)/t30-,31-,32-,33-,34-,35+/m0/s1
InChIKey
XRPMCYQQVUFIKU-ULWXFTFZSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.3796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.38688 273.0
[M+Na]+ 783.36882 274.6
[M-H]- 759.37232 279.8
[M+NH4]+ 778.41342 277.3
[M+K]+ 799.34276 268.0
[M+H-H2O]+ 743.37686 249.7
[M+HCOO]- 805.37780 277.8
[M+CH3COO]- 819.39345 304.5
[M+Na-2H]- 781.35427 310.9
[M]+ 760.37905 319.9
[M]- 760.38015 319.9
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.