CID 3010026

His-phe-arg-trp-gly-lys-pro-ala-nh2

Structural Information

Molecular Formula
C48H68N16O8
SMILES
C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C48H68N16O8/c1-28(41(51)66)59-46(71)39-17-10-20-64(39)47(72)36(15-7-8-18-49)60-40(65)26-57-43(68)38(22-30-24-56-34-14-6-5-13-32(30)34)63-44(69)35(16-9-19-55-48(52)53)61-45(70)37(21-29-11-3-2-4-12-29)62-42(67)33(50)23-31-25-54-27-58-31/h2-6,11-14,24-25,27-28,33,35-39,56H,7-10,15-23,26,49-50H2,1H3,(H2,51,66)(H,54,58)(H,57,68)(H,59,71)(H,60,65)(H,61,70)(H,62,67)(H,63,69)(H4,52,53,55)/t28-,33-,35-,36-,37-,38-,39-/m0/s1
InChIKey
BGZVZLKWMOLVEA-GGGYMSIHSA-N
Compound name
(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

996.5406 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.54788 303.5
[M+Na]+ 1019.5298 300.5
[M-H]- 995.53332 305.0
[M+NH4]+ 1014.5744 304.8
[M+K]+ 1035.5038 307.6
[M+H-H2O]+ 979.53786 276.6
[M+HCOO]- 1041.5388 303.6
[M+CH3COO]- 1055.5545 304.9
[M+Na-2H]- 1017.5153 331.6
[M]+ 996.54005 344.1
[M]- 996.54115 344.1
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.