CID 15958589

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

Structural Information

Molecular Formula
C51H64N10O7
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CCCCNC(=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/C51H64N10O7/c1-4-31(2)47(48(52)65)61-51(68)44(27-35-30-57-41-20-10-7-17-38(35)41)60-46(64)22-12-14-24-54-50(67)43(26-34-29-56-40-19-9-6-16-37(34)40)59-45(63)21-11-13-23-53-49(66)42(58-32(3)62)25-33-28-55-39-18-8-5-15-36(33)39/h5-10,15-20,28-31,42-44,47,55-57H,4,11-14,21-27H2,1-3H3,(H2,52,65)(H,53,66)(H,54,67)(H,58,62)(H,59,63)(H,60,64)(H,61,68)/t31-,42-,43-,44-,47-/m0/s1
InChIKey
UNOUDRRWTFXYKB-PAXSUCBBSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[5-[[(2S)-2-[5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

928.496 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.50328 289.1
[M+Na]+ 951.48522 293.7
[M-H]- 927.48872 293.4
[M+NH4]+ 946.52982 293.8
[M+K]+ 967.45916 295.0
[M+H-H2O]+ 911.49326 265.3
[M+HCOO]- 973.49420 293.5
[M+CH3COO]- 987.50985 295.5
[M+Na-2H]- 949.47067 309.7
[M]+ 928.49545 338.6
[M]- 928.49655 338.6
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.