CID 491561

Schembl13707980

Structural Information

Molecular Formula
C38H57N5O10
SMILES
CCCCC(CC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@@H](C2=CC=CC=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C38H57N5O10/c1-5-7-15-26(37(50)51)21-29(44)42-31(24-16-10-8-11-17-24)35(48)41-28(20-23(3)4)34(47)40-27(14-6-2)33(46)36(49)39-22-30(45)43-32(38(52)53)25-18-12-9-13-19-25/h9,12-13,18-19,23-24,26-28,31-32H,5-8,10-11,14-17,20-22H2,1-4H3,(H,39,49)(H,40,47)(H,41,48)(H,42,44)(H,43,45)(H,50,51)(H,52,53)/t26?,27?,28-,31-,32-/m0/s1
InChIKey
OQJKKWSCFQPBQD-QCMNQGSGSA-N
Compound name
2-[2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

743.4105 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.41778 264.6
[M+Na]+ 766.39972 262.8
[M-H]- 742.40322 268.9
[M+NH4]+ 761.44432 266.9
[M+K]+ 782.37366 256.6
[M+H-H2O]+ 726.40776 242.1
[M+HCOO]- 788.40870 267.7
[M+CH3COO]- 802.42435 298.4
[M+Na-2H]- 764.38517 300.2
[M]+ 743.40995 301.0
[M]- 743.41105 301.0
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