CID 171392421

Chebi:231319

Structural Information

Molecular Formula
C25H32N6O12
SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)OCC[C@](CC(=O)N[C@@H](CC(=O)O)C(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-14(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-25(42,23(40)41)11-18(33)29-15(22(38)39)10-19(34)35/h3-4,8-9,13,15,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)/b14-8-/t13-,15-,25-/m0/s1
InChIKey
ZWXCBVVYDUUJJZ-DHNLMYTOSA-N
Compound name
(2S)-2-[[(3S)-3-carboxy-5-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]-3-hydroxypentanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.2078 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.21508 222.4
[M+Na]+ 631.19702 221.2
[M-H]- 607.20052 217.7
[M+NH4]+ 626.24162 221.8
[M+K]+ 647.17096 216.2
[M+H-H2O]+ 591.20506 202.7
[M+HCOO]- 653.20600 223.7
[M+CH3COO]- 667.22165 265.0
[M+Na-2H]- 629.18247 246.0
[M]+ 608.20725 237.1
[M]- 608.20835 237.1
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.