CID 15954072

H-ser-phe-asn-apns-pro-ile-val-nh2

Structural Information

Molecular Formula
C42H61N9O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C42H61N9O10/c1-5-24(4)34(41(60)49-33(23(2)3)36(45)55)50-40(59)31-17-12-18-51(31)42(61)35(54)28(19-25-13-8-6-9-14-25)46-39(58)30(21-32(44)53)48-38(57)29(47-37(56)27(43)22-52)20-26-15-10-7-11-16-26/h6-11,13-16,23-24,27-31,33-35,52,54H,5,12,17-22,43H2,1-4H3,(H2,44,53)(H2,45,55)(H,46,58)(H,47,56)(H,48,57)(H,49,60)(H,50,59)/t24-,27-,28-,29-,30-,31-,33-,34-,35-/m0/s1
InChIKey
UIUFVQIKDKHTMO-SPOWMITCSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3S)-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.45416 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.46144 289.0
[M+Na]+ 874.44338 286.0
[M-H]- 850.44688 295.2
[M+NH4]+ 869.48798 291.6
[M+K]+ 890.41732 285.5
[M+H-H2O]+ 834.45142 263.5
[M+HCOO]- 896.45236 291.4
[M+CH3COO]- 910.46801 293.5
[M+Na-2H]- 872.42883 325.5
[M]+ 851.45361 332.4
[M]- 851.45471 332.4
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

No patent data available for this compound.