CID 455672

Gpgraf

Structural Information

Molecular Formula
C27H41N9O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CN
InChI
InChI=1S/C27H41N9O7/c1-16(23(39)35-19(26(42)43)13-17-7-3-2-4-8-17)33-24(40)18(9-5-11-31-27(29)30)34-21(37)15-32-25(41)20-10-6-12-36(20)22(38)14-28/h2-4,7-8,16,18-20H,5-6,9-15,28H2,1H3,(H,32,41)(H,33,40)(H,34,37)(H,35,39)(H,42,43)(H4,29,30,31)/t16-,18-,19-,20-/m0/s1
InChIKey
BRENMGSWNOZDLU-LEAZDLGRSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

603.31287 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.32015 241.3
[M+Na]+ 626.30209 240.2
[M-H]- 602.30559 241.5
[M+NH4]+ 621.34669 243.2
[M+K]+ 642.27603 242.3
[M+H-H2O]+ 586.31013 220.1
[M+HCOO]- 648.31107 244.2
[M+CH3COO]- 662.32672 281.4
[M+Na-2H]- 624.28754 272.9
[M]+ 603.31232 275.4
[M]- 603.31342 275.4
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.