CID 161208

17011-78-8

Structural Information

Molecular Formula
C38H52N10O8
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)OCC3=CC=C(C=C3)N=NC4=CC=CC=C4
InChI
InChI=1S/C38H52N10O8/c1-24(2)21-29(33(50)42-22-32(49)47-19-7-12-30(47)34(51)43-28(36(53)54)11-6-18-41-37(39)40)44-35(52)31-13-8-20-48(31)38(55)56-23-25-14-16-27(17-15-25)46-45-26-9-4-3-5-10-26/h3-5,9-10,14-17,24,28-31H,6-8,11-13,18-23H2,1-2H3,(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H4,39,40,41)/t28-,29+,30+,31+/m1/s1
InChIKey
WLJYNHBZKOQNNI-BHSUFKTOSA-N
Compound name
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

90
Patents

776.397 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.40428 274.4
[M+Na]+ 799.38622 281.1
[M+NH4]+ 794.43082 280.7
[M+K]+ 815.36016 272.1
[M-H]- 775.38972 274.7
[M+Na-2H]- 797.37167 289.9
[M]+ 776.39645 279.4
[M]- 776.39755 279.4
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