CID 476698

Sfnspqit

Structural Information

Molecular Formula
C39H60N10O14
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](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N
InChI
InChI=1S/C39H60N10O14/c1-4-19(2)30(37(60)48-31(20(3)52)39(62)63)47-33(56)23(12-13-28(41)53)43-36(59)27-11-8-14-49(27)38(61)26(18-51)46-35(58)25(16-29(42)54)45-34(57)24(44-32(55)22(40)17-50)15-21-9-6-5-7-10-21/h5-7,9-10,19-20,22-27,30-31,50-52H,4,8,11-18,40H2,1-3H3,(H2,41,53)(H2,42,54)(H,43,59)(H,44,55)(H,45,57)(H,46,58)(H,47,56)(H,48,60)(H,62,63)/t19-,20+,22-,23-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKey
JCABTVLZXBBLDK-LGDMBZEQSA-N
Compound name
(2S,3R)-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-hydroxypropanoyl]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

892.429 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.43628 289.6
[M+Na]+ 915.41822 281.3
[M-H]- 891.42172 295.3
[M+NH4]+ 910.46282 290.0
[M+K]+ 931.39216 284.0
[M+H-H2O]+ 875.42626 264.3
[M+HCOO]- 937.42720 289.6
[M+CH3COO]- 951.44285 291.6
[M+Na-2H]- 913.40367 327.1
[M]+ 892.42845 321.0
[M]- 892.42955 321.0
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.