CID 4578033

100900-15-0

Structural Information

Molecular Formula
C42H62N10O7
SMILES
CC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C42H62N10O7/c1-27(2)36(52-42(57)59-26-28-14-5-4-6-15-28)40(56)51-33(19-10-12-22-44)39(55)49-32(18-9-11-21-43)38(54)50-34(20-13-23-47-41(45)46)37(53)48-30-24-29-16-7-8-17-31(29)35(25-30)58-3/h4-8,14-17,24-25,27,32-34,36H,9-13,18-23,26,43-44H2,1-3H3,(H,48,53)(H,49,55)(H,50,54)(H,51,56)(H,52,57)(H4,45,46,47)
InChIKey
WXZZXNOWSNDFIS-UHFFFAOYSA-N
Compound name
benzyl N-[1-[[6-amino-1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

818.4803 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.48758 283.3
[M+Na]+ 841.46952 283.4
[M-H]- 817.47302 286.0
[M+NH4]+ 836.51412 286.4
[M+K]+ 857.44346 282.1
[M+H-H2O]+ 801.47756 261.2
[M+HCOO]- 863.47850 286.4
[M+CH3COO]- 877.49415 288.7
[M+Na-2H]- 839.45497 324.6
[M]+ 818.47975 327.1
[M]- 818.48085 327.1
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.