CID 6851752

145594-21-4

Structural Information

Molecular Formula
C43H58N6O10
SMILES
C[C@H](C(=O)NCC(=O)NC(=O)[C@H](CC1=CC=CC=C1)N[C@@H](CC(C)C)C(=O)N2CCOCCOC3=CC=CC=C3OCCOCC2)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C43H58N6O10/c1-29(2)25-36(43(55)49-17-19-56-21-23-58-37-11-7-8-12-38(37)59-24-22-57-20-18-49)47-35(27-31-9-5-4-6-10-31)42(54)48-39(51)28-45-40(52)30(3)46-41(53)34(44)26-32-13-15-33(50)16-14-32/h4-16,29-30,34-36,47,50H,17-28,44H2,1-3H3,(H,45,52)(H,46,53)(H,48,51,54)/t30-,34+,35+,36+/m1/s1
InChIKey
WPFLALFOSUMCEG-WJERKRFCSA-N
Compound name
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]amino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.42145 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.42873 318.8
[M+Na]+ 841.41067 317.5
[M-H]- 817.41417 319.0
[M+NH4]+ 836.45527 319.6
[M+K]+ 857.38461 309.2
[M+H-H2O]+ 801.41871 294.1
[M+HCOO]- 863.41965 319.2
[M+CH3COO]- 877.43530 321.0
[M+Na-2H]- 839.39612 346.0
[M]+ 818.42090 353.4
[M]- 818.42200 353.4
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.