CID 483674

Ac-d-d-i-v-p-nva-conhbn

Structural Information

Molecular Formula
C38H57N7O11
SMILES
CCCC(C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C38H57N7O11/c1-7-13-25(33(51)39-20-24-14-10-9-11-15-24)41-36(54)28-16-12-17-45(28)38(56)31(21(3)4)43-37(55)32(22(5)8-2)44-35(53)27(19-30(49)50)42-34(52)26(18-29(47)48)40-23(6)46/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,39,51)(H,40,46)(H,41,54)(H,42,52)(H,43,55)(H,44,53)(H,47,48)(H,49,50)/t22-,25?,26-,27+,28-,31-,32-/m0/s1
InChIKey
SDJZZUWGQQRKKX-FFCWLMFUSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

787.4116 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.41888 271.9
[M+Na]+ 810.40082 268.8
[M-H]- 786.40432 277.2
[M+NH4]+ 805.44542 274.0
[M+K]+ 826.37476 265.5
[M+H-H2O]+ 770.40886 248.7
[M+HCOO]- 832.40980 274.4
[M+CH3COO]- 846.42545 307.7
[M+Na-2H]- 808.38627 304.7
[M]+ 787.41105 309.5
[M]- 787.41215 309.5
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

No patent data available for this compound.