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

198
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 240.6
[M+Na]+ 635.31637 242.0
[M-H]- 611.31987 243.7
[M+NH4]+ 630.36097 232.4
[M+K]+ 651.29031 238.6
[M+H-H2O]+ 595.32441 220.2
[M+HCOO]- 657.32535 204.3
[M+CH3COO]- 671.34100 276.1
[M+Na-2H]- 633.30182 268.8
[M]+ 612.32660 279.8
[M]- 612.32770 279.8
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.