CID 15958588

(2s,3s)-2-[[(2s)-2-[[2-[[(2s)-2-[[(2s)-2-[5-[[(2s)-2-acetamido-3-(1h-indol-3-yl)propanoyl]amino]pentanoylamino]-3-(1h-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-3-methyl-pentanamide

Structural Information

Molecular Formula
C53H67N11O8
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCCCNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)C
InChI
InChI=1S/C53H67N11O8/c1-6-31(4)48(49(54)68)64-52(71)44(25-35-28-58-41-20-12-9-17-38(35)41)62-46(67)29-59-53(72)47(30(2)3)63-51(70)43(24-34-27-57-40-19-11-8-16-37(34)40)61-45(66)21-13-14-22-55-50(69)42(60-32(5)65)23-33-26-56-39-18-10-7-15-36(33)39/h7-12,15-20,26-28,30-31,42-44,47-48,56-58H,6,13-14,21-25,29H2,1-5H3,(H2,54,68)(H,55,69)(H,59,72)(H,60,65)(H,61,66)(H,62,67)(H,63,70)(H,64,71)/t31-,42-,43-,44-,47-,48-/m0/s1
InChIKey
AWACVRDIMPSSCO-BBIGUVLQSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

985.5174 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.52468 301.1
[M+Na]+ 1008.5066 303.8
[M-H]- 984.51012 307.1
[M+NH4]+ 1003.5512 305.8
[M+K]+ 1024.4806 305.5
[M+H-H2O]+ 968.51466 276.3
[M+HCOO]- 1030.5156 305.0
[M+CH3COO]- 1044.5313 306.5
[M+Na-2H]- 1006.4921 325.3
[M]+ 985.51685 353.5
[M]- 985.51795 353.5
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.