CID 471378

H-pro-paf-pro-phe-val-sta-leu-phe-paf-nh2

Structural Information

Molecular Formula
C65H90N12O10
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)N)NC(=O)[C@@H]6CCCN6
InChI
InChI=1S/C65H90N12O10/c1-38(2)31-48(55(78)37-56(79)70-50(32-39(3)4)60(82)73-51(34-41-15-9-7-10-16-41)61(83)72-49(58(68)80)33-43-21-25-45(66)26-22-43)71-64(86)57(40(5)6)76-62(84)52(35-42-17-11-8-12-18-42)74-63(85)54-20-14-30-77(54)65(87)53(36-44-23-27-46(67)28-24-44)75-59(81)47-19-13-29-69-47/h7-12,15-18,21-28,38-40,47-55,57,69,78H,13-14,19-20,29-37,66-67H2,1-6H3,(H2,68,80)(H,70,79)(H,71,86)(H,72,83)(H,73,82)(H,74,85)(H,75,81)(H,76,84)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,57-/m0/s1
InChIKey
FYLOSVCKWFCFDN-MNSWLQQQSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(4-aminophenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1198.6903 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.6976 343.5
[M+Na]+ 1221.6795 341.2
[M-H]- 1197.6830 352.8
[M+NH4]+ 1216.7241 346.7
[M+K]+ 1237.6535 341.8
[M+H-H2O]+ 1181.6876 313.3
[M+HCOO]- 1243.6885 344.7
[M+CH3COO]- 1257.7042 345.1
[M+Na-2H]- 1219.6650 381.2
[M]+ 1198.6898 391.4
[M]- 1198.6908 391.4
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.