CID 511259

Nh2-arg-arg-nal-d-lys-pro-arg-oh

Structural Information

Molecular Formula
C42H68N16O7
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CCCCN)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)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C42H68N16O7/c43-18-4-3-12-30(38(63)58-22-8-15-33(58)37(62)56-31(39(64)65)14-7-21-53-42(49)50)55-36(61)32(24-25-16-17-26-9-1-2-10-27(26)23-25)57-35(60)29(13-6-20-52-41(47)48)54-34(59)28(44)11-5-19-51-40(45)46/h1-2,9-10,16-17,23,28-33H,3-8,11-15,18-22,24,43-44H2,(H,54,59)(H,55,61)(H,56,62)(H,57,60)(H,64,65)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t28-,29-,30+,31-,32-,33-/m0/s1
InChIKey
ONCXGCXZBORLNN-QXDHOACBSA-N
Compound name
(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

908.5457 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.55298 283.9
[M+Na]+ 931.53492 277.9
[M-H]- 907.53842 285.4
[M+NH4]+ 926.57952 284.7
[M+K]+ 947.50886 286.4
[M+H-H2O]+ 891.54296 260.5
[M+HCOO]- 953.54390 284.1
[M+CH3COO]- 967.55955 285.9
[M+Na-2H]- 929.52037 327.8
[M]+ 908.54515 320.1
[M]- 908.54625 320.1
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.