CID 491600

Benzeneacetic acid, a-[[(6s)-12-cyclohexyl-9-(1,3-dioxolan-2-ylmethyl)-17-methyl-1,4,5,8,11,14-hexaoxo-6-propyl-15-oxa-3,7,10,13-tetraazaoctadec-1-yl]amino]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C39H59N5O11
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC2OCCO2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C39H59N5O11/c1-7-14-27(33(46)36(49)40-22-29(45)43-32(26-17-12-9-13-18-26)37(50)55-39(4,5)6)41-34(47)28(21-30-52-19-20-53-30)42-35(48)31(25-15-10-8-11-16-25)44-38(51)54-23-24(2)3/h9,12-13,17-18,24-25,27-28,30-32H,7-8,10-11,14-16,19-23H2,1-6H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)/t27-,28?,31?,32?/m0/s1
InChIKey
RTPDWSLAQOHAGY-JXAXXGAASA-N
Compound name
tert-butyl 2-[[2-[[(3S)-3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dioxolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.4211 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.42838 279.1
[M+Na]+ 796.41032 276.7
[M-H]- 772.41382 283.5
[M+NH4]+ 791.45492 281.3
[M+K]+ 812.38426 276.1
[M+H-H2O]+ 756.41836 259.5
[M+HCOO]- 818.41930 281.8
[M+CH3COO]- 832.43495 302.9
[M+Na-2H]- 794.39577 310.8
[M]+ 773.42055 311.5
[M]- 773.42165 311.5
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.