CID 472295

Qua-lys[(-co(ch2)2co-)]-phe-phe-lys-

Structural Information

Molecular Formula
C44H52N8O7
SMILES
C1CCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C1)NC(=O)C2=NC3=CC=CC=C3C=C2)CC4=CC=CC=C4)CC5=CC=CC=C5)C(=O)N
InChI
InChI=1S/C44H52N8O7/c45-40(55)33-19-9-11-25-46-38(53)23-24-39(54)47-26-12-10-20-34(50-42(57)35-22-21-31-17-7-8-18-32(31)48-35)41(56)51-37(28-30-15-5-2-6-16-30)44(59)52-36(43(58)49-33)27-29-13-3-1-4-14-29/h1-8,13-18,21-22,33-34,36-37H,9-12,19-20,23-28H2,(H2,45,55)(H,46,53)(H,47,54)(H,49,58)(H,50,57)(H,51,56)(H,52,59)/t33-,34-,36-,37-/m0/s1
InChIKey
MPHOPZFLDNHOIH-VEVNFNBLSA-N
Compound name
N-[(2S,5S,8S,23S)-2,5-dibenzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-1,4,7,13,18-pentazacyclotetracos-23-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.3959 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.40318 267.4
[M+Na]+ 827.38512 272.3
[M-H]- 803.38862 256.6
[M+NH4]+ 822.42972 265.1
[M+K]+ 843.35906 251.4
[M+H-H2O]+ 787.39316 232.4
[M+HCOO]- 849.39410 266.1
[M+CH3COO]- 863.40975 269.2
[M+Na-2H]- 825.37057 272.8
[M]+ 804.39535 283.9
[M]- 804.39645 283.9
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

No patent data available for this compound.