CID 451655

H-val-ser-gln-asn-phe-psi(ch2n)-pro-ile-val-oh

Structural Information

Molecular Formula
C42H68N10O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C42H68N10O11/c1-7-24(6)35(41(61)50-34(23(4)5)42(62)63)51-39(59)30-14-11-17-52(30)20-26(18-25-12-9-8-10-13-25)46-37(57)28(19-32(44)55)48-36(56)27(15-16-31(43)54)47-38(58)29(21-53)49-40(60)33(45)22(2)3/h8-10,12-13,22-24,26-30,33-35,53H,7,11,14-21,45H2,1-6H3,(H2,43,54)(H2,44,55)(H,46,57)(H,47,58)(H,48,56)(H,49,60)(H,50,61)(H,51,59)(H,62,63)/t24-,26-,27-,28-,29-,30-,33-,34-,35-/m0/s1
InChIKey
ORXLSWQOYHIVKX-LURVAWHWSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

888.5069 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.51418 297.5
[M+Na]+ 911.49612 291.4
[M-H]- 887.49962 303.7
[M+NH4]+ 906.54072 299.0
[M+K]+ 927.47006 292.0
[M+H-H2O]+ 871.50416 272.5
[M+HCOO]- 933.50510 298.4
[M+CH3COO]- 947.52075 300.2
[M+Na-2H]- 909.48157 336.0
[M]+ 888.50635 336.5
[M]- 888.50745 336.5
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.