CID 465697

145031-48-7

Structural Information

Molecular Formula
C45H67N5O11
SMILES
C[C@@H](C(=O)NC(CC(C)C)[C@H](CC(=O)OC)O)NC(=O)CC(C(CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C45H67N5O11/c1-27(2)21-34(38(53)25-40(55)60-6)47-42(56)29(5)46-39(54)24-37(52)35(22-30-13-9-7-10-14-30)48-44(58)41(28(3)4)50-43(57)36(23-31-17-19-33(51)20-18-31)49-45(59)61-26-32-15-11-8-12-16-32/h8,11-12,15-20,27-30,34-38,41,51-53H,7,9-10,13-14,21-26H2,1-6H3,(H,46,54)(H,47,56)(H,48,58)(H,49,59)(H,50,57)/t29-,34?,35?,36-,37?,38-,41-/m0/s1
InChIKey
MOAKIYMENIQLRH-LEPHUZGGSA-N
Compound name
methyl (3S)-4-[[(2S)-2-[[5-cyclohexyl-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

853.4837 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.49098 286.2
[M+Na]+ 876.47292 285.4
[M-H]- 852.47642 292.3
[M+NH4]+ 871.51752 289.1
[M+K]+ 892.44686 278.1
[M+H-H2O]+ 836.48096 262.0
[M+HCOO]- 898.48190 289.4
[M+CH3COO]- 912.49755 315.2
[M+Na-2H]- 874.45837 323.2
[M]+ 853.48315 326.5
[M]- 853.48425 326.5
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.