CID 476657

Scnfpqit

Structural Information

Molecular Formula
C39H60N10O13S
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](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N
InChI
InChI=1S/C39H60N10O13S/c1-4-19(2)30(37(59)48-31(20(3)51)39(61)62)47-33(55)23(12-13-28(41)52)43-36(58)27-11-8-14-49(27)38(60)25(15-21-9-6-5-7-10-21)45-34(56)24(16-29(42)53)44-35(57)26(18-63)46-32(54)22(40)17-50/h5-7,9-10,19-20,22-27,30-31,50-51,63H,4,8,11-18,40H2,1-3H3,(H2,41,52)(H2,42,53)(H,43,58)(H,44,57)(H,45,56)(H,46,54)(H,47,55)(H,48,59)(H,61,62)/t19-,20+,22-,23-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKey
ZQQCMQDQMPJPFO-LGDMBZEQSA-N
Compound name
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]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

908.4062 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.41348 296.0
[M+Na]+ 931.39542 290.4
[M-H]- 907.39892 302.7
[M+NH4]+ 926.44002 297.8
[M+K]+ 947.36936 291.2
[M+H-H2O]+ 891.40346 272.0
[M+HCOO]- 953.40440 297.3
[M+CH3COO]- 967.42005 299.0
[M+Na-2H]- 929.38087 334.1
[M]+ 908.40565 335.6
[M]- 908.40675 335.6
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.