CID 71592128

3-[(2s,5s,8s,14r)-5-(3-guanidinopropyl)-14-[(4-hydroxyphenyl)methyl]-3,15-diimino-8-(2-naphthylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea

Structural Information

Molecular Formula
C36H48N12O5
SMILES
C1C(=O)N[C@@H](C(=N[C@H](C(=N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)N)CCCNC(=O)N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C36H48N12O5/c37-31-26(7-3-16-43-36(41)53)46-32(38)28(18-21-10-13-25(49)14-11-21)45-30(50)20-44-33(51)29(19-22-9-12-23-5-1-2-6-24(23)17-22)48-34(52)27(47-31)8-4-15-42-35(39)40/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,47)(H2,38,46)(H,44,51)(H,45,50)(H,48,52)(H4,39,40,42)(H3,41,43,53)/t26-,27-,28+,29-/m0/s1
InChIKey
AIBIUAMFAJMBOB-FKWFRFQNSA-N
Compound name
3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.3871 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.39438 272.6
[M+Na]+ 751.37632 276.8
[M-H]- 727.37982 262.0
[M+NH4]+ 746.42092 271.4
[M+K]+ 767.35026 263.8
[M+H-H2O]+ 711.38436 243.4
[M+HCOO]- 773.38530 272.0
[M+CH3COO]- 787.40095 274.8
[M+Na-2H]- 749.36177 289.7
[M]+ 728.38655 296.3
[M]- 728.38765 296.3
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.