CID 491565

Schembl13707984

Structural Information

Molecular Formula
C37H57N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N(C)C(C1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H57N5O9/c1-9-16-26(31(44)34(47)38-22-28(43)42(7)30(35(48)50-8)25-19-14-11-15-20-25)39-32(45)27(21-23(2)3)40-33(46)29(24-17-12-10-13-18-24)41-36(49)51-37(4,5)6/h11,14-15,19-20,23-24,26-27,29-30H,9-10,12-13,16-18,21-22H2,1-8H3,(H,38,47)(H,39,45)(H,40,46)(H,41,49)/t26?,27-,29-,30?/m0/s1
InChIKey
YNCZHVXVKYFIGE-AVUHTBEGSA-N
Compound name
methyl 2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]-methylamino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

715.41565 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.42293 244.6
[M+Na]+ 738.40487 264.9
[M-H]- 714.40837 266.3
[M+NH4]+ 733.44947 267.5
[M+K]+ 754.37881 259.8
[M+H-H2O]+ 698.41291 250.1
[M+HCOO]- 760.41385 233.1
[M+CH3COO]- 774.42950 296.9
[M+Na-2H]- 736.39032 294.6
[M]+ 715.41510 239.5
[M]- 715.41620 239.5
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

patents stripe