CID 3010023

His-d-nal-arg-trp-gly-lys-pro-val-nh2

Structural Information

Molecular Formula
C54H74N16O8
SMILES
CC(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=CC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C54H74N16O8/c1-31(2)46(47(57)72)69-52(77)44-20-11-23-70(44)53(78)41(18-7-8-21-55)65-45(71)29-63-49(74)42(25-34-27-62-39-17-6-5-16-37(34)39)68-50(75)40(19-10-22-61-54(58)59)66-51(76)43(67-48(73)38(56)26-35-28-60-30-64-35)24-33-14-9-13-32-12-3-4-15-36(32)33/h3-6,9,12-17,27-28,30-31,38,40-44,46,62H,7-8,10-11,18-26,29,55-56H2,1-2H3,(H2,57,72)(H,60,64)(H,63,74)(H,65,71)(H,66,76)(H,67,73)(H,68,75)(H,69,77)(H4,58,59,61)/t38-,40-,41-,42-,43+,44-,46-/m0/s1
InChIKey
PLEYJLMQWNLPID-NYDFNQDGSA-N
Compound name
(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1074.5875 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5948 313.8
[M+Na]+ 1097.5767 312.1
[M-H]- 1073.5802 316.8
[M+NH4]+ 1092.6213 316.0
[M+K]+ 1113.5507 317.9
[M+H-H2O]+ 1057.5848 286.8
[M+HCOO]- 1119.5857 314.5
[M+CH3COO]- 1133.6014 315.5
[M+Na-2H]- 1095.5622 343.0
[M]+ 1074.5870 358.8
[M]- 1074.5880 358.8
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.