CID 5496091

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

Structural Information

Molecular Formula
C48H78N18O9
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](C)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/C48H78N18O9/c1-27(38(67)63-34(14-5-6-20-49)44(73)66-24-10-17-37(66)43(72)61-28(2)39(68)64-35(45(74)75)16-9-23-59-48(55)56)60-42(71)36(26-29-18-19-30-11-3-4-12-31(30)25-29)65-41(70)33(15-8-22-58-47(53)54)62-40(69)32(50)13-7-21-57-46(51)52/h3-4,11-12,18-19,25,27-28,32-37H,5-10,13-17,20-24,26,49-50H2,1-2H3,(H,60,71)(H,61,72)(H,62,69)(H,63,67)(H,64,68)(H,65,70)(H,74,75)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t27-,28-,32-,33-,34+,35-,36-,37-/m0/s1
InChIKey
KZOGVFAOVOSNOZ-HNSSUBOJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-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]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1050.6199 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.6272 301.9
[M+Na]+ 1073.6091 292.4
[M-H]- 1049.6126 305.1
[M+NH4]+ 1068.6537 301.4
[M+K]+ 1089.5831 301.1
[M+H-H2O]+ 1033.6172 276.9
[M+HCOO]- 1095.6181 300.1
[M+CH3COO]- 1109.6338 301.2
[M+Na-2H]- 1071.5946 348.6
[M]+ 1050.6194 331.4
[M]- 1050.6204 331.4
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.