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

literature stripe

Patent stripe

patents stripe