CID 5275847

Chembl2113071

Structural Information

Molecular Formula
C36H49N11O5
SMILES
C1[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CN1)CC2=CC=C(C=C2)O)CCCN=C(N)N)CCCN=C(N)N)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C36H49N11O5/c37-35(38)42-15-3-7-28-32(50)44-26(18-23-9-12-24-5-1-2-6-25(24)17-23)20-41-21-31(49)45-30(19-22-10-13-27(48)14-11-22)34(52)47-29(33(51)46-28)8-4-16-43-36(39)40/h1-2,5-6,9-14,17,26,28-30,41,48H,3-4,7-8,15-16,18-21H2,(H,44,50)(H,45,49)(H,46,51)(H,47,52)(H4,37,38,42)(H4,39,40,43)/t26-,28-,29-,30+/m0/s1
InChIKey
JBHBNSDPTJEGGW-ZVVXMFRTSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.3918 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.39908 267.6
[M+Na]+ 738.38102 270.6
[M-H]- 714.38452 255.8
[M+NH4]+ 733.42562 265.6
[M+K]+ 754.35496 257.9
[M+H-H2O]+ 698.38906 237.9
[M+HCOO]- 760.39000 266.3
[M+CH3COO]- 774.40565 269.3
[M+Na-2H]- 736.36647 282.7
[M]+ 715.39125 286.9
[M]- 715.39235 286.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.