CID 452187

Acserglnasnphe(chohch2co)valvalome

Structural Information

Molecular Formula
C36H56N8O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C36H56N8O12/c1-18(2)30(35(54)44-31(19(3)4)36(55)56-6)43-29(50)16-26(47)23(14-21-10-8-7-9-11-21)41-33(52)24(15-28(38)49)42-32(51)22(12-13-27(37)48)40-34(53)25(17-45)39-20(5)46/h7-11,18-19,22-26,30-31,45,47H,12-17H2,1-6H3,(H2,37,48)(H2,38,49)(H,39,46)(H,40,53)(H,41,52)(H,42,51)(H,43,50)(H,44,54)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
InChIKey
HYESCYZJIQCTEL-LXTPJMTPSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

792.4018 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.40908 275.1
[M+Na]+ 815.39102 269.8
[M-H]- 791.39452 281.5
[M+NH4]+ 810.43562 277.0
[M+K]+ 831.36496 266.8
[M+H-H2O]+ 775.39906 252.3
[M+HCOO]- 837.40000 277.2
[M+CH3COO]- 851.41565 279.7
[M+Na-2H]- 813.37647 316.2
[M]+ 792.40125 313.9
[M]- 792.40235 313.9
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.