CID 510616

Ser-gln-tfg-tyr-pro-ile-val-oh

Structural Information

Molecular Formula
C39H60N8O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C3CCCO3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C39H60N8O12/c1-5-21(4)31(36(54)44-30(20(2)3)39(57)58)45-35(53)27-8-6-16-47(27)38(56)26(18-22-10-12-23(49)13-11-22)43-37(55)32(28-9-7-17-59-28)46-34(52)25(14-15-29(41)50)42-33(51)24(40)19-48/h10-13,20-21,24-28,30-32,48-49H,5-9,14-19,40H2,1-4H3,(H2,41,50)(H,42,51)(H,43,55)(H,44,54)(H,45,53)(H,46,52)(H,57,58)/t21-,24-,25-,26-,27-,28?,30-,31-,32-/m0/s1
InChIKey
HNXUQBZCIDPOHU-HQORNTSSSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-2-(oxolan-2-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.43304 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.44032 288.1
[M+Na]+ 855.42226 283.2
[M-H]- 831.42576 293.8
[M+NH4]+ 850.46686 290.0
[M+K]+ 871.39620 288.2
[M+H-H2O]+ 815.43030 265.4
[M+HCOO]- 877.43124 289.8
[M+CH3COO]- 891.44689 292.0
[M+Na-2H]- 853.40771 320.0
[M]+ 832.43249 323.4
[M]- 832.43359 323.4
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.