CID 511263

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

Structural Information

Molecular Formula
C45H65N15O8
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C45H65N15O8/c46-31(9-3-19-53-43(47)48)37(62)56-32(10-4-20-54-44(49)50)38(63)58-34(25-27-13-16-28-7-1-2-8-29(28)23-27)39(64)59-35(24-26-14-17-30(61)18-15-26)41(66)60-22-6-12-36(60)40(65)57-33(42(67)68)11-5-21-55-45(51)52/h1-2,7-8,13-18,23,31-36,61H,3-6,9-12,19-22,24-25,46H2,(H,56,62)(H,57,65)(H,58,63)(H,59,64)(H,67,68)(H4,47,48,53)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34-,35+,36-/m0/s1
InChIKey
CPTIEVCJVQGRMI-QLBHTZGESA-N
Compound name
(2S)-2-[[(2S)-1-[(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]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

943.51404 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.52132 291.8
[M+Na]+ 966.50326 287.3
[M-H]- 942.50676 294.8
[M+NH4]+ 961.54786 293.4
[M+K]+ 982.47720 294.1
[M+H-H2O]+ 926.51130 267.3
[M+HCOO]- 988.51224 292.6
[M+CH3COO]- 1002.5279 294.3
[M+Na-2H]- 964.48871 335.1
[M]+ 943.51349 330.7
[M]- 943.51459 330.7
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.