CID 102515339

3-hydroxy-4-methyl-anthranilate pentapeptide lactone

Structural Information

Molecular Formula
C31H46N6O8
SMILES
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C(C(=C(C=C3)C)O)N
InChI
InChI=1S/C31H46N6O8/c1-15(2)23-30(43)37-13-9-10-20(37)29(42)35(7)14-21(38)36(8)25(16(3)4)31(44)45-18(6)24(28(41)33-23)34-27(40)19-12-11-17(5)26(39)22(19)32/h11-12,15-16,18,20,23-25,39H,9-10,13-14,32H2,1-8H3,(H,33,41)(H,34,40)/t18-,20+,23-,24+,25+/m1/s1
InChIKey
IDANITFECICAJB-MPKZYAHHSA-N
Compound name
2-amino-3-hydroxy-4-methyl-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

630.3377 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.34498 264.2
[M+Na]+ 653.32692 267.8
[M-H]- 629.33042 256.5
[M+NH4]+ 648.37152 262.9
[M+K]+ 669.30086 251.7
[M+H-H2O]+ 613.33496 240.2
[M+HCOO]- 675.33590 264.0
[M+CH3COO]- 689.35155 272.3
[M+Na-2H]- 651.31237 273.8
[M]+ 630.33715 274.8
[M]- 630.33825 274.8
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.