CID 491556

Schembl13707975

Structural Information

Molecular Formula
C42H59N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H59N5O9/c1-8-18-31(44-36(50)32(25-27(2)3)45-37(51)34(28-19-12-9-13-20-28)46-40(54)56-41(4,5)6)35(49)38(52)43-26-33(48)47-42(39(53)55-7,29-21-14-10-15-22-29)30-23-16-11-17-24-30/h10-11,14-17,21-24,27-28,31-32,34H,8-9,12-13,18-20,25-26H2,1-7H3,(H,43,52)(H,44,50)(H,45,51)(H,46,54)(H,47,48)/t31?,32-,34-/m0/s1
InChIKey
UZBBOSPESXOQRC-LZKDFXHESA-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]amino]-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

777.4313 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.43858 264.9
[M+Na]+ 800.42052 267.1
[M-H]- 776.42402 269.6
[M+NH4]+ 795.46512 259.7
[M+K]+ 816.39446 257.5
[M+H-H2O]+ 760.42856 241.5
[M+HCOO]- 822.42950 236.5
[M+CH3COO]- 836.44515 303.7
[M+Na-2H]- 798.40597 299.1
[M]+ 777.43075 302.5
[M]- 777.43185 302.5
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