CID 133698

Val-leu-arg-4-mna

Structural Information

Molecular Formula
C28H43N7O4
SMILES
CC(C)C[C@@H](C(=O)NC(=O)[C@H](CCCN=C(N)N)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)[C@@H](C(C)C)N
InChI
InChI=1S/C28H43N7O4/c1-16(2)13-22(34-27(38)24(29)17(3)4)26(37)35-25(36)21(11-8-12-32-28(30)31)33-19-14-18-9-6-7-10-20(18)23(15-19)39-5/h6-7,9-10,14-17,21-22,24,33H,8,11-13,29H2,1-5H3,(H,34,38)(H4,30,31,32)(H,35,36,37)/t21-,22-,24+/m0/s1
InChIKey
JKMOFAXEUDEHQL-WPFOTENUSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-2-[(4-methoxynaphthalen-2-yl)amino]pentanoyl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

541.33765 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.34493 236.2
[M+Na]+ 564.32687 231.3
[M-H]- 540.33037 238.0
[M+NH4]+ 559.37147 239.1
[M+K]+ 580.30081 233.3
[M+H-H2O]+ 524.33491 225.9
[M+HCOO]- 586.33585 253.2
[M+CH3COO]- 600.35150 275.9
[M+Na-2H]- 562.31232 227.5
[M]+ 541.33710 233.1
[M]- 541.33820 233.1
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.