CID 465698

145031-49-8

Structural Information

Molecular Formula
C45H61N5O11
SMILES
C[C@@H](C(=O)NC(CC(C)C)[C@H](CC(=O)OC)O)NC(=O)CC(C(CC1=CC=CC=C1)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/C45H61N5O11/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/h7-20,27-29,34-38,41,51-53H,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
XVLDWWHPKZNIEX-LEPHUZGGSA-N
Compound name
methyl (3S)-3-hydroxy-4-[[(2S)-2-[[3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

847.43677 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.44405 285.1
[M+Na]+ 870.42599 286.0
[M-H]- 846.42949 292.5
[M+NH4]+ 865.47059 289.0
[M+K]+ 886.39993 277.3
[M+H-H2O]+ 830.43403 261.0
[M+HCOO]- 892.43497 289.3
[M+CH3COO]- 906.45062 313.5
[M+Na-2H]- 868.41144 321.6
[M]+ 847.43622 330.0
[M]- 847.43732 330.0
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.