CID 476690

Sfnypqii

Structural Information

Molecular Formula
C47H68N10O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N
InChI
InChI=1S/C47H68N10O13/c1-5-25(3)38(45(67)56-39(47(69)70)26(4)6-2)55-41(63)31(18-19-36(49)60)51-44(66)35-13-10-20-57(35)46(68)34(22-28-14-16-29(59)17-15-28)54-43(65)33(23-37(50)61)53-42(64)32(52-40(62)30(48)24-58)21-27-11-8-7-9-12-27/h7-9,11-12,14-17,25-26,30-35,38-39,58-59H,5-6,10,13,18-24,48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,66)(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,56,67)(H,69,70)/t25-,26-,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1
InChIKey
XDSSNQALRVGIHR-MPFBSHIYSA-N
Compound name
(2S,3S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

980.4967 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.50398 310.4
[M+Na]+ 1003.4859 304.4
[M-H]- 979.48942 317.7
[M+NH4]+ 998.53052 311.9
[M+K]+ 1019.4599 304.7
[M+H-H2O]+ 963.49396 283.8
[M+HCOO]- 1025.4949 311.1
[M+CH3COO]- 1039.5106 312.5
[M+Na-2H]- 1001.4714 349.0
[M]+ 980.49615 348.1
[M]- 980.49725 348.1
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.