CID 516541

C(krrfr)

Structural Information

Molecular Formula
C33H57N15O5
SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)CCCN=C(N)N)CCCCN)CCCN=C(N)N
InChI
InChI=1S/C33H57N15O5/c34-15-5-4-11-21-26(49)45-22(12-6-16-41-31(35)36)27(50)46-24(14-8-18-43-33(39)40)29(52)48-25(19-20-9-2-1-3-10-20)30(53)47-23(28(51)44-21)13-7-17-42-32(37)38/h1-3,9-10,21-25H,4-8,11-19,34H2,(H,44,51)(H,45,49)(H,46,50)(H,47,53)(H,48,52)(H4,35,36,41)(H4,37,38,42)(H4,39,40,43)/t21-,22-,23-,24-,25-/m0/s1
InChIKey
MMCZDTMNQLRUKF-KEOOTSPTSA-N
Compound name
2-[3-[(2S,5S,8S,11S,14S)-5-(4-aminobutyl)-14-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.46674 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.47402 275.3
[M+Na]+ 766.45596 273.8
[M-H]- 742.45946 262.7
[M+NH4]+ 761.50056 271.9
[M+K]+ 782.42990 266.8
[M+H-H2O]+ 726.46400 246.6
[M+HCOO]- 788.46494 272.2
[M+CH3COO]- 802.48059 274.8
[M+Na-2H]- 764.44141 297.7
[M]+ 743.46619 291.1
[M]- 743.46729 291.1
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.