CID 492974

Grgesp

Structural Information

Molecular Formula
C23H39N9O10
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChI
InChI=1S/C23H39N9O10/c24-9-16(34)29-12(3-1-7-27-23(25)26)19(38)28-10-17(35)30-13(5-6-18(36)37)20(39)31-14(11-33)21(40)32-8-2-4-15(32)22(41)42/h12-15,33H,1-11,24H2,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)/t12-,13-,14-,15-/m0/s1
InChIKey
AGOOUZZBQZNYCU-AJNGGQMLSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

341
Patents

601.282 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28928 232.6
[M+Na]+ 624.27122 228.0
[M-H]- 600.27472 231.8
[M+NH4]+ 619.31582 232.9
[M+K]+ 640.24516 232.2
[M+H-H2O]+ 584.27926 212.3
[M+HCOO]- 646.28020 234.1
[M+CH3COO]- 660.29585 278.0
[M+Na-2H]- 622.25667 264.0
[M]+ 601.28145 258.5
[M]- 601.28255 258.5
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