CID 511262

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

Structural Information

Molecular Formula
C51H77N17O9
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](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C51H77N17O9/c52-22-4-3-12-37(47(75)68-26-8-15-41(68)46(74)67-39(28-30-17-20-34(69)21-18-30)45(73)65-38(48(76)77)14-7-25-62-51(58)59)64-44(72)40(29-31-16-19-32-9-1-2-10-33(32)27-31)66-43(71)36(13-6-24-61-50(56)57)63-42(70)35(53)11-5-23-60-49(54)55/h1-2,9-10,16-21,27,35-41,69H,3-8,11-15,22-26,28-29,52-53H2,(H,63,70)(H,64,72)(H,65,73)(H,66,71)(H,67,74)(H,76,77)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t35-,36-,37+,38-,39-,40-,41-/m0/s1
InChIKey
UVTXOYCOMGINFK-MHNGZOTISA-N
Compound name
(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]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1071.609 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1072.6163 304.8
[M+Na]+ 1094.5982 297.7
[M-H]- 1070.6017 308.2
[M+NH4]+ 1089.6428 305.2
[M+K]+ 1110.5722 305.7
[M+H-H2O]+ 1054.6063 279.3
[M+HCOO]- 1116.6072 303.9
[M+CH3COO]- 1130.6229 305.0
[M+Na-2H]- 1092.5837 350.7
[M]+ 1071.6085 337.5
[M]- 1071.6095 337.5
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.