CID 511264

Nh2-arg-arg-nal-d-tyr-arg-oh

Structural Information

Molecular Formula
C40H58N14O7
SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C40H58N14O7/c41-28(8-3-17-48-38(42)43)33(56)51-29(9-4-18-49-39(44)45)34(57)53-32(22-24-11-14-25-6-1-2-7-26(25)20-24)36(59)54-31(21-23-12-15-27(55)16-13-23)35(58)52-30(37(60)61)10-5-19-50-40(46)47/h1-2,6-7,11-16,20,28-32,55H,3-5,8-10,17-19,21-22,41H2,(H,51,56)(H,52,58)(H,53,57)(H,54,59)(H,60,61)(H4,42,43,48)(H4,44,45,49)(H4,46,47,50)/t28-,29-,30-,31+,32-/m0/s1
InChIKey
CJSWQTJULZOZQE-NRQMHRBESA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

846.4613 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.46858 275.7
[M+Na]+ 869.45052 272.1
[M-H]- 845.45402 278.5
[M+NH4]+ 864.49512 277.8
[M+K]+ 885.42446 276.9
[M+H-H2O]+ 829.45856 253.1
[M+HCOO]- 891.45950 277.6
[M+CH3COO]- 905.47515 279.7
[M+Na-2H]- 867.43597 322.6
[M]+ 846.46075 317.1
[M]- 846.46185 317.1
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.