CID 487442

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

Structural Information

Molecular Formula
C37H58N8O8S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C37H58N8O8S/c1-8-20(5)30(44-33(49)26(14-19(3)4)40-22(7)47)36(52)42-28(17-46)35(51)41-27(15-23-16-39-25-13-11-10-12-24(23)25)34(50)45-31(21(6)9-2)37(53)43-29(18-54)32(38)48/h10-13,16,19-21,26-31,39,46,54H,8-9,14-15,17-18H2,1-7H3,(H2,38,48)(H,40,47)(H,41,51)(H,42,52)(H,43,53)(H,44,49)(H,45,50)/t20-,21-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
YWTLHYKVDFXYDK-WMLCYPBBSA-N
Compound name
(2S,3S)-2-[[(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]-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.40985 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.41713 275.1
[M+Na]+ 797.39907 276.0
[M-H]- 773.40257 281.4
[M+NH4]+ 792.44367 279.5
[M+K]+ 813.37301 272.4
[M+H-H2O]+ 757.40711 254.2
[M+HCOO]- 819.40805 279.6
[M+CH3COO]- 833.42370 307.9
[M+Na-2H]- 795.38452 309.6
[M]+ 774.40930 325.7
[M]- 774.41040 325.7
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.