CID 487445

Ac-leu-ile-ser-trp-asp-cys-nh2

Structural Information

Molecular Formula
C35H52N8O10S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C35H52N8O10S/c1-6-18(4)29(43-33(51)23(11-17(2)3)38-19(5)45)35(53)41-26(15-44)34(52)39-24(12-20-14-37-22-10-8-7-9-21(20)22)31(49)40-25(13-28(46)47)32(50)42-27(16-54)30(36)48/h7-10,14,17-18,23-27,29,37,44,54H,6,11-13,15-16H2,1-5H3,(H2,36,48)(H,38,45)(H,39,52)(H,40,49)(H,41,53)(H,42,50)(H,43,51)(H,46,47)/t18-,23-,24-,25-,26-,27-,29-/m0/s1
InChIKey
CAMJLISXOTWIJV-ZEECSNNTSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.3527 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.35998 271.0
[M+Na]+ 799.34192 270.5
[M-H]- 775.34542 276.9
[M+NH4]+ 794.38652 274.7
[M+K]+ 815.31586 268.1
[M+H-H2O]+ 759.34996 249.9
[M+HCOO]- 821.35090 275.0
[M+CH3COO]- 835.36655 277.5
[M+Na-2H]- 797.32737 304.8
[M]+ 776.35215 317.7
[M]- 776.35325 317.7
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.