CID 5479164

Saa-9-vv-nh2

Structural Information

Molecular Formula
C33H54N8O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)CN2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C33H54N8O7/c1-18(2)26(28(35)43)39-33(48)27(19(3)4)40-32(47)25-13-10-14-41(25)16-23(15-22-11-8-7-9-12-22)38-30(45)21(6)36-29(44)20(5)37-31(46)24(34)17-42/h7-9,11-12,18-21,23-27,42H,10,13-17,34H2,1-6H3,(H2,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,48)(H,40,47)/t20-,21-,23-,24-,25-,26-,27-/m0/s1
InChIKey
PYMRHYWECWSZQC-SJOJMEJSSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropyl]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

674.41156 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.41884 260.4
[M+Na]+ 697.40078 259.5
[M-H]- 673.40428 264.0
[M+NH4]+ 692.44538 263.2
[M+K]+ 713.37472 258.3
[M+H-H2O]+ 657.40882 238.1
[M+HCOO]- 719.40976 263.8
[M+CH3COO]- 733.42541 294.7
[M+Na-2H]- 695.38623 294.0
[M]+ 674.41101 301.5
[M]- 674.41211 301.5
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.