CID 60042710

(5s,8s,11s,12r)-11-((s)-sec-butyl)-1-(9h-fluoren-9-yl)-5,8-diisopropyl-12-methoxy-4,10-dimethyl-3,6,9-trioxo-2-oxa-4,7,10-triazatetradecan-14-oic acid

Structural Information

Molecular Formula
C36H51N3O7
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C36H51N3O7/c1-10-23(6)33(29(45-9)19-30(40)41)38(7)35(43)31(21(2)3)37-34(42)32(22(4)5)39(8)36(44)46-20-28-26-17-13-11-15-24(26)25-16-12-14-18-27(25)28/h11-18,21-23,28-29,31-33H,10,19-20H2,1-9H3,(H,37,42)(H,40,41)/t23-,29+,31-,32-,33-/m0/s1
InChIKey
SMVBIYSFDNRJJI-FCUBIXSHSA-N
Compound name
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

637.3727 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.37998 259.1
[M+Na]+ 660.36192 252.7
[M-H]- 636.36542 262.2
[M+NH4]+ 655.40652 261.9
[M+K]+ 676.33586 257.0
[M+H-H2O]+ 620.36996 251.6
[M+HCOO]- 682.37090 268.1
[M+CH3COO]- 696.38655 284.4
[M+Na-2H]- 658.34737 245.6
[M]+ 637.37215 265.8
[M]- 637.37325 265.8
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

patents stripe