CID 491587

Schembl13708003

Structural Information

Molecular Formula
C42H56N6O12
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCN(CC2)C(=O)C3=CC=C(C=C3)C(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C42H56N6O12/c1-6-10-30(35(50)38(53)43-22-32(49)46-34(41(57)58)26-11-8-7-9-12-26)44-36(51)31(21-24(2)3)45-37(52)33(47-42(59)60-23-25(4)5)27-17-19-48(20-18-27)39(54)28-13-15-29(16-14-28)40(55)56/h7-9,11-16,24-25,27,30-31,33-34H,6,10,17-23H2,1-5H3,(H,43,53)(H,44,51)(H,45,52)(H,46,49)(H,47,59)(H,55,56)(H,57,58)/t30?,31-,33-,34-/m0/s1
InChIKey
ZFJSPFSMEDCQJG-VLQBMIHCSA-N
Compound name
4-[4-[(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-(2-methylpropoxycarbonylamino)-2-oxoethyl]piperidine-1-carbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

836.3956 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.40288 279.2
[M+Na]+ 859.38482 277.3
[M-H]- 835.38832 284.2
[M+NH4]+ 854.42942 281.4
[M+K]+ 875.35876 268.7
[M+H-H2O]+ 819.39286 255.0
[M+HCOO]- 881.39380 281.8
[M+CH3COO]- 895.40945 314.1
[M+Na-2H]- 857.37027 313.1
[M]+ 836.39505 317.4
[M]- 836.39615 317.4
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