CID 5481349

Ac-arg-ala-ser-gln-asn-tyr-pro-val-val-nh2

Structural Information

Molecular Formula
C47H75N15O14
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C
InChI
InChI=1S/C47H75N15O14/c1-22(2)36(38(50)68)60-45(75)37(23(3)4)61-44(74)33-10-8-18-62(33)46(76)31(19-26-11-13-27(65)14-12-26)58-42(72)30(20-35(49)67)57-41(71)29(15-16-34(48)66)56-43(73)32(21-63)59-39(69)24(5)54-40(70)28(55-25(6)64)9-7-17-53-47(51)52/h11-14,22-24,28-33,36-37,63,65H,7-10,15-21H2,1-6H3,(H2,48,66)(H2,49,67)(H2,50,68)(H,54,70)(H,55,64)(H,56,73)(H,57,71)(H,58,72)(H,59,69)(H,60,75)(H,61,74)(H4,51,52,53)/t24-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
OGYVNYLSKKDUIS-FEVJWVAESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

36
Patents

1073.5618 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.5691 325.7
[M+Na]+ 1096.5510 313.1
[M-H]- 1072.5545 332.4
[M+NH4]+ 1091.5956 324.3
[M+K]+ 1112.5250 318.1
[M+H-H2O]+ 1056.5591 298.5
[M+HCOO]- 1118.5600 322.6
[M+CH3COO]- 1132.5757 323.3
[M+Na-2H]- 1094.5365 369.2
[M]+ 1073.5613 350.1
[M]- 1073.5623 350.1
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.