CID 5496093

Nh2-arg-arg-nal-ala-tyr-arg-oh

Structural Information

Molecular Formula
C43H63N15O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C43H63N15O8/c1-24(35(60)57-33(22-25-13-16-29(59)17-14-25)39(64)56-32(40(65)66)11-6-20-53-43(49)50)54-38(63)34(23-26-12-15-27-7-2-3-8-28(27)21-26)58-37(62)31(10-5-19-52-42(47)48)55-36(61)30(44)9-4-18-51-41(45)46/h2-3,7-8,12-17,21,24,30-34,59H,4-6,9-11,18-20,22-23,44H2,1H3,(H,54,63)(H,55,61)(H,56,64)(H,57,60)(H,58,62)(H,65,66)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t24-,30-,31-,32-,33-,34-/m0/s1
InChIKey
WZUNGWAPBHRZKR-CXEROONLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

917.4984 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.50568 285.9
[M+Na]+ 940.48762 280.6
[M-H]- 916.49112 289.7
[M+NH4]+ 935.53222 287.5
[M+K]+ 956.46156 285.7
[M+H-H2O]+ 900.49566 262.5
[M+HCOO]- 962.49660 286.9
[M+CH3COO]- 976.51225 288.7
[M+Na-2H]- 938.47307 334.4
[M]+ 917.49785 325.0
[M]- 917.49895 325.0
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.