CID 491656

Schembl13708080

Structural Information

Molecular Formula
C38H57N5O9
SMILES
CC(C)COC(=O)N[C@H](C(=O)NC(CC1CC1)C(=O)NC(CC2CC2)C(=O)C(=O)NCC(=O)NC(C3=CC=CC=C3)C(=O)OC(C)(C)C)C(C)(C)C
InChI
InChI=1S/C38H57N5O9/c1-22(2)21-51-36(50)43-31(37(3,4)5)34(48)41-27(19-24-16-17-24)32(46)40-26(18-23-14-15-23)30(45)33(47)39-20-28(44)42-29(25-12-10-9-11-13-25)35(49)52-38(6,7)8/h9-13,22-24,26-27,29,31H,14-21H2,1-8H3,(H,39,47)(H,40,46)(H,41,48)(H,42,44)(H,43,50)/t26?,27?,29?,31-/m1/s1
InChIKey
QBAZMVGBAPCALI-FWSDYDLDSA-N
Compound name
tert-butyl 2-[[2-[[4-cyclopropyl-3-[[3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

727.41565 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.42293 239.5
[M+Na]+ 750.40487 256.5
[M-H]- 726.40837 254.8
[M+NH4]+ 745.44947 257.1
[M+K]+ 766.37881 253.0
[M+H-H2O]+ 710.41291 242.3
[M+HCOO]- 772.41385 232.0
[M+CH3COO]- 786.42950 288.6
[M+Na-2H]- 748.39032 266.0
[M]+ 727.41510 247.1
[M]- 727.41620 247.1
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

patents stripe