CID 511261

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

Structural Information

Molecular Formula
C54H82N18O10
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)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
InChI
InChI=1S/C54H82N18O10/c1-31(44(74)69-40(51(81)82)15-8-26-65-54(61)62)66-47(77)41(29-32-18-21-36(73)22-19-32)71-49(79)43-16-9-27-72(43)50(80)39(13-4-5-23-55)68-48(78)42(30-33-17-20-34-10-2-3-11-35(34)28-33)70-46(76)38(14-7-25-64-53(59)60)67-45(75)37(56)12-6-24-63-52(57)58/h2-3,10-11,17-22,28,31,37-43,73H,4-9,12-16,23-27,29-30,55-56H2,1H3,(H,66,77)(H,67,75)(H,68,78)(H,69,74)(H,70,76)(H,71,79)(H,81,82)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t31-,37-,38-,39+,40-,41-,42-,43-/m0/s1
InChIKey
QVXAKHBVEBRRAS-UHGAWOIYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(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]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1142.6461 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.6534 312.7
[M+Na]+ 1165.6353 303.8
[M-H]- 1141.6388 316.8
[M+NH4]+ 1160.6799 312.3
[M+K]+ 1181.6093 311.9
[M+H-H2O]+ 1125.6434 286.4
[M+HCOO]- 1187.6443 310.7
[M+CH3COO]- 1201.6600 311.5
[M+Na-2H]- 1163.6208 359.7
[M]+ 1142.6456 341.1
[M]- 1142.6466 341.1
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.