CID 476671

Sfyfpqit

Structural Information

Molecular Formula
C50H67N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)N
InChI
InChI=1S/C50H67N9O13/c1-4-28(2)41(48(69)58-42(29(3)61)50(71)72)57-44(65)35(21-22-40(52)63)53-47(68)39-16-11-23-59(39)49(70)38(26-31-14-9-6-10-15-31)56-46(67)37(25-32-17-19-33(62)20-18-32)55-45(66)36(54-43(64)34(51)27-60)24-30-12-7-5-8-13-30/h5-10,12-15,17-20,28-29,34-39,41-42,60-62H,4,11,16,21-27,51H2,1-3H3,(H2,52,63)(H,53,68)(H,54,64)(H,55,66)(H,56,67)(H,57,65)(H,58,69)(H,71,72)/t28-,29+,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1
InChIKey
SBQUZWQMXNMDGO-QHAHYFLDSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1001.48584 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.4931 310.8
[M+Na]+ 1024.4751 307.1
[M-H]- 1000.4786 318.7
[M+NH4]+ 1019.5197 313.2
[M+K]+ 1040.4490 306.0
[M+H-H2O]+ 984.48310 283.3
[M+HCOO]- 1046.4840 312.4
[M+CH3COO]- 1060.4997 313.9
[M+Na-2H]- 1022.4605 347.9
[M]+ 1001.4853 351.8
[M]- 1001.4864 351.8
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.