CID 5479163

Ac-saa-9-vv-nh2

Structural Information

Molecular Formula
C35H56N8O8
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)NC(=O)C
InChI
InChI=1S/C35H56N8O8/c1-19(2)28(30(36)46)41-35(51)29(20(3)4)42-34(50)27-14-11-15-43(27)17-25(16-24-12-9-8-10-13-24)40-32(48)22(6)37-31(47)21(5)38-33(49)26(18-44)39-23(7)45/h8-10,12-13,19-22,25-29,44H,11,14-18H2,1-7H3,(H2,36,46)(H,37,47)(H,38,49)(H,39,45)(H,40,48)(H,41,51)(H,42,50)/t21-,22-,25-,26-,27-,28-,29-/m0/s1
InChIKey
VMSGEPUTNRNZAW-QOJCPNLVSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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

1
References

0
Patents

716.4221 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.42938 266.8
[M+Na]+ 739.41132 265.1
[M-H]- 715.41482 271.2
[M+NH4]+ 734.45592 269.5
[M+K]+ 755.38526 263.2
[M+H-H2O]+ 699.41936 244.1
[M+HCOO]- 761.42030 269.9
[M+CH3COO]- 775.43595 301.6
[M+Na-2H]- 737.39677 300.9
[M]+ 716.42155 308.1
[M]- 716.42265 308.1
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.