CID 197303

Cyclo(l-alanyl-d-alloisoleucyl-l-leucyl-d-tryptophyl-d-alpha-glutamyl)

Structural Information

Molecular Formula
C31H44N6O7
SMILES
CC[C@H](C)[C@H](C(=O)N[C@@H](CC(=C)C)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)O)C=O)NC(=O)[C@H](C)N
InChI
InChI=1S/C31H44N6O7/c1-6-18(4)27(37-28(41)19(5)32)31(44)36-24(13-17(2)3)30(43)35-25(29(42)34-21(16-38)11-12-26(39)40)14-20-15-33-23-10-8-7-9-22(20)23/h7-10,15-16,18-19,21,24-25,27,33H,2,6,11-14,32H2,1,3-5H3,(H,34,42)(H,35,43)(H,36,44)(H,37,41)(H,39,40)/t18-,19-,21+,24-,25+,27+/m0/s1
InChIKey
MBHURWYWZFYDQD-HDUXTRFBSA-N
Compound name
(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpent-4-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

124
Patents

612.32715 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33443 246.2
[M+Na]+ 635.31637 260.8
[M+NH4]+ 630.36097 255.2
[M+K]+ 651.29031 257.4
[M-H]- 611.31987 261.4
[M+Na-2H]- 633.30182 260.4
[M]+ 612.32660 253.2
[M]- 612.32770 253.2
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

patents stripe