CID 5276387

Nh2-ala-trp-arg-asn-arg-cooh

Structural Information

Molecular Formula
C30H47N13O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N
InChI
InChI=1S/C30H47N13O7/c1-15(31)24(45)42-21(12-16-14-39-18-7-3-2-6-17(16)18)26(47)40-19(8-4-10-37-29(33)34)25(46)43-22(13-23(32)44)27(48)41-20(28(49)50)9-5-11-38-30(35)36/h2-3,6-7,14-15,19-22,39H,4-5,8-13,31H2,1H3,(H2,32,44)(H,40,47)(H,41,48)(H,42,45)(H,43,46)(H,49,50)(H4,33,34,37)(H4,35,36,38)/t15-,19-,20-,21-,22-/m0/s1
InChIKey
ZVAPUFGITFMPKI-UUVCCDQISA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.37213 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.37941 257.4
[M+Na]+ 724.36135 253.8
[M-H]- 700.36485 258.9
[M+NH4]+ 719.40595 259.3
[M+K]+ 740.33529 260.1
[M+H-H2O]+ 684.36939 235.9
[M+HCOO]- 746.37033 259.5
[M+CH3COO]- 760.38598 262.2
[M+Na-2H]- 722.34680 295.6
[M]+ 701.37158 297.4
[M]- 701.37268 297.4
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.